REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dyu_1_C DATA FIRST_RESID 230 DATA SEQUENCE EKIPIIVGDY GPMWVYPTST FDCVVADPRK GSKMYGLKSY IEYQLTPTNT DATA SEQUENCE NRSVNHRYKH FDWLYERLLV KFGSAIPIPS LPDKQVTGRF EEEFIKMRME DATA SEQUENCE RLQAWMTRMC RHPVISESEV FQQFLNFRDE KEWKTGKRKA ERDELAGVMI DATA SEQUENCE FSTMEPEAPD LDLVEIEQKC EAVGKFTKAM DDGVKELLTV GQEHWKRCTG DATA SEQUENCE PLPKEYQKIG KALQSLATVF SSSGYQGETD LNDAITEAGK TYEEIASLVA DATA SEQUENCE EQPKKDLHFL MECNHEYKGF LGCFPDIIGT HKGAIEKVKE SDKLVATSKI DATA SEQUENCE TLQDKQNMVK RVSIMSYALQ AEMNHFHSNR IYDYNSVIRL YLEQQVQFYE DATA SEQUENCE TIAEKLRQAL SRFPVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 230 E HA 0.000 nan 4.350 nan 0.000 0.291 230 E C 0.000 176.614 176.600 0.023 0.000 1.382 230 E CA 0.000 56.411 56.400 0.019 0.000 0.976 230 E CB 0.000 29.708 29.700 0.014 0.000 0.812 231 K N 3.194 123.608 120.400 0.022 0.000 2.316 231 K HA 0.367 4.686 4.320 -0.001 0.000 0.289 231 K C -0.244 176.365 176.600 0.015 0.000 1.070 231 K CA -0.144 56.156 56.287 0.023 0.000 0.928 231 K CB 0.712 33.224 32.500 0.021 0.000 1.039 231 K HN 0.321 nan 8.250 nan 0.000 0.480 232 I N 6.068 126.658 120.570 0.033 0.000 2.649 232 I HA 0.187 4.357 4.170 -0.001 0.000 0.275 232 I C -2.518 173.669 176.117 0.117 0.000 1.153 232 I CA -2.239 59.082 61.300 0.035 0.000 1.069 232 I CB 1.090 39.101 38.000 0.019 0.000 1.227 232 I HN 0.406 nan 8.210 nan 0.000 0.505 233 P HA 0.590 nan 4.420 nan 0.000 0.290 233 P C -0.699 176.731 177.300 0.216 0.000 1.283 233 P CA -0.540 62.641 63.100 0.135 0.000 0.869 233 P CB 2.492 34.242 31.700 0.083 0.000 1.100 234 I N 3.241 123.887 120.570 0.127 0.000 2.447 234 I HA 0.415 4.585 4.170 -0.001 0.000 0.287 234 I C 0.563 176.677 176.117 -0.005 0.000 1.023 234 I CA -1.010 60.332 61.300 0.070 0.000 1.083 234 I CB 1.786 39.778 38.000 -0.013 0.000 1.245 234 I HN 0.303 nan 8.210 nan 0.000 0.434 235 I N 4.289 124.872 120.570 0.021 0.000 2.982 235 I HA 0.771 4.940 4.170 -0.001 0.000 0.312 235 I C -0.742 175.386 176.117 0.018 0.000 1.041 235 I CA -0.799 60.509 61.300 0.013 0.000 1.053 235 I CB 1.985 40.009 38.000 0.040 0.000 1.248 235 I HN 0.168 nan 8.210 nan 0.000 0.471 236 V N 1.226 121.155 119.914 0.025 0.000 3.093 236 V HA 0.946 5.066 4.120 -0.001 0.000 0.320 236 V C 0.595 176.714 176.094 0.041 0.000 1.093 236 V CA 0.051 62.381 62.300 0.049 0.000 1.016 236 V CB 1.212 33.070 31.823 0.059 0.000 1.096 236 V HN 1.143 nan 8.190 nan 0.000 0.452 237 G N -0.543 108.287 108.800 0.051 0.000 2.634 237 G HA2 0.348 4.308 3.960 -0.001 0.000 0.309 237 G HA3 0.348 4.308 3.960 -0.001 0.000 0.309 237 G C -0.386 174.556 174.900 0.070 0.000 1.299 237 G CA -0.118 45.004 45.100 0.036 0.000 0.798 237 G HN 0.483 nan 8.290 nan 0.000 0.490 238 D N -0.601 119.847 120.400 0.079 0.000 2.117 238 D HA -0.066 4.573 4.640 -0.001 0.000 0.198 238 D C 1.598 178.073 176.300 0.291 0.000 0.982 238 D CA 1.315 55.413 54.000 0.163 0.000 0.828 238 D CB 0.071 40.980 40.800 0.181 0.000 0.967 238 D HN 0.257 nan 8.370 nan 0.000 0.464 239 Y N 0.779 121.075 120.300 -0.006 0.000 2.578 239 Y HA 0.283 4.833 4.550 -0.001 0.000 0.297 239 Y C 1.838 177.735 175.900 -0.005 0.000 1.176 239 Y CA 0.175 58.268 58.100 -0.011 0.000 1.315 239 Y CB -0.272 38.181 38.460 -0.013 0.000 1.031 239 Y HN -0.003 nan 8.280 nan 0.000 0.524 240 G N -0.124 108.774 108.800 0.163 0.000 2.526 240 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.250 240 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.250 240 G C -2.773 172.180 174.900 0.089 0.000 1.289 240 G CA -1.026 44.134 45.100 0.101 0.000 0.947 240 G HN -0.066 nan 8.290 nan 0.000 0.517 241 P HA 0.364 nan 4.420 nan 0.000 0.266 241 P C 0.107 177.398 177.300 -0.015 0.000 1.193 241 P CA 0.946 64.088 63.100 0.071 0.000 0.770 241 P CB 0.437 32.248 31.700 0.184 0.000 0.836 242 M N -0.804 118.760 119.600 -0.060 0.000 2.732 242 M HA 0.468 4.948 4.480 -0.001 0.000 0.272 242 M C -1.282 174.982 176.300 -0.061 0.000 1.203 242 M CA -1.006 54.251 55.300 -0.072 0.000 0.841 242 M CB 1.461 34.127 32.600 0.111 0.000 1.685 242 M HN 0.118 nan 8.290 nan 0.000 0.492 243 W N 0.333 121.715 121.300 0.136 0.000 2.030 243 W HA 0.558 5.217 4.660 -0.001 0.000 0.360 243 W C -0.146 176.372 176.519 -0.003 0.000 1.370 243 W CA -0.886 56.423 57.345 -0.060 0.000 1.433 243 W CB 0.490 29.727 29.460 -0.371 0.000 1.204 243 W HN 0.337 nan 8.180 nan 0.000 0.649 244 V N 2.361 122.404 119.914 0.214 0.000 2.334 244 V HA 0.081 4.201 4.120 -0.001 0.000 0.267 244 V C -0.723 175.414 176.094 0.071 0.000 1.040 244 V CA -0.862 61.539 62.300 0.168 0.000 0.866 244 V CB -0.925 30.965 31.823 0.113 0.000 1.019 244 V HN 0.236 nan 8.190 nan 0.000 0.468 245 Y N 7.000 127.344 120.300 0.074 0.000 2.377 245 Y HA 0.345 4.895 4.550 -0.001 0.000 0.330 245 Y C -1.001 174.919 175.900 0.034 0.000 1.108 245 Y CA -2.536 55.588 58.100 0.040 0.000 1.308 245 Y CB 0.115 38.595 38.460 0.032 0.000 1.216 245 Y HN 0.490 nan 8.280 nan 0.000 0.518 246 P HA 0.017 nan 4.420 nan 0.000 0.270 246 P C 0.418 177.788 177.300 0.118 0.000 1.223 246 P CA -0.061 63.104 63.100 0.109 0.000 0.785 246 P CB 1.194 32.959 31.700 0.107 0.000 0.923 247 T N -2.671 111.938 114.554 0.092 0.000 2.978 247 T HA -0.027 4.322 4.350 -0.001 0.000 0.262 247 T C 1.114 175.861 174.700 0.078 0.000 1.063 247 T CA 0.568 62.713 62.100 0.075 0.000 1.140 247 T CB -0.630 68.272 68.868 0.057 0.000 0.886 247 T HN 0.528 nan 8.240 nan 0.000 0.470 248 S N 2.549 118.303 115.700 0.090 0.000 3.170 248 S HA 0.376 4.846 4.470 -0.001 0.000 0.257 248 S C 0.063 174.759 174.600 0.159 0.000 1.284 248 S CA -0.809 57.452 58.200 0.101 0.000 0.973 248 S CB -0.482 62.767 63.200 0.082 0.000 1.330 248 S HN 0.303 nan 8.310 nan 0.000 0.493 249 T N 3.502 118.142 114.554 0.142 0.000 2.855 249 T HA 0.432 4.781 4.350 -0.001 0.000 0.314 249 T C -0.295 174.555 174.700 0.250 0.000 1.077 249 T CA -0.111 62.081 62.100 0.153 0.000 1.095 249 T CB -0.134 68.779 68.868 0.075 0.000 0.987 249 T HN 0.830 nan 8.240 nan 0.000 0.546 250 F N -0.245 119.737 119.950 0.054 0.000 2.635 250 F HA 0.700 5.227 4.527 -0.001 0.000 0.314 250 F C -1.306 174.542 175.800 0.079 0.000 1.119 250 F CA -1.239 56.799 58.000 0.063 0.000 1.000 250 F CB 1.353 40.394 39.000 0.069 0.000 1.278 250 F HN 0.444 nan 8.300 nan 0.000 0.446 251 D N 1.690 122.148 120.400 0.097 0.000 2.666 251 D HA 0.701 5.341 4.640 -0.001 0.000 0.252 251 D C -1.459 174.962 176.300 0.202 0.000 1.143 251 D CA -0.337 53.672 54.000 0.015 0.000 1.096 251 D CB 2.301 43.123 40.800 0.037 0.000 1.260 251 D HN 0.986 nan 8.370 nan 0.000 0.633 252 C N 0.769 120.173 119.300 0.173 0.000 3.181 252 C HA 0.635 5.095 4.460 -0.001 0.000 0.362 252 C C -1.372 173.729 174.990 0.186 0.000 1.125 252 C CA -0.456 58.698 59.018 0.225 0.000 1.265 252 C CB 0.306 28.230 27.740 0.307 0.000 1.632 252 C HN 0.309 nan 8.230 nan 0.000 0.525 253 V N 4.594 124.611 119.914 0.172 0.000 2.713 253 V HA 0.759 4.878 4.120 -0.001 0.000 0.307 253 V C -0.318 175.885 176.094 0.182 0.000 1.052 253 V CA -0.381 62.010 62.300 0.152 0.000 0.967 253 V CB 1.873 33.767 31.823 0.119 0.000 1.019 253 V HN 0.761 nan 8.190 nan 0.000 0.459 254 V N 2.959 122.976 119.914 0.173 0.000 2.532 254 V HA 0.667 4.786 4.120 -0.001 0.000 0.294 254 V C 0.322 176.522 176.094 0.177 0.000 1.036 254 V CA -0.230 62.193 62.300 0.203 0.000 0.876 254 V CB 1.249 33.185 31.823 0.189 0.000 1.012 254 V HN 1.070 nan 8.190 nan 0.000 0.432 255 A N 3.186 126.123 122.820 0.194 0.000 2.445 255 A HA 0.716 5.035 4.320 -0.001 0.000 0.270 255 A C -0.096 177.586 177.584 0.163 0.000 1.495 255 A CA -0.220 51.905 52.037 0.147 0.000 0.840 255 A CB -0.065 19.004 19.000 0.115 0.000 1.472 255 A HN 0.910 nan 8.150 nan 0.000 0.541 256 D N -0.945 119.523 120.400 0.112 0.000 10.016 256 D HA -0.088 4.551 4.640 -0.001 0.000 0.312 256 D C -2.606 173.748 176.300 0.090 0.000 2.753 256 D CA 1.349 55.399 54.000 0.083 0.000 2.433 256 D CB -0.641 40.200 40.800 0.069 0.000 1.071 256 D HN 0.399 nan 8.370 nan 0.000 0.823 257 P HA 0.670 nan 4.420 nan 0.000 0.293 257 P C -1.005 176.213 177.300 -0.137 0.000 1.303 257 P CA -0.867 62.157 63.100 -0.125 0.000 0.972 257 P CB 2.192 33.836 31.700 -0.093 0.000 1.377 258 R N -0.082 120.282 120.500 -0.227 0.000 2.634 258 R HA 0.343 4.682 4.340 -0.001 0.000 0.263 258 R C -1.091 175.122 176.300 -0.144 0.000 1.060 258 R CA -0.709 55.307 56.100 -0.139 0.000 0.898 258 R CB 2.250 32.484 30.300 -0.109 0.000 1.253 258 R HN 0.508 nan 8.270 nan 0.000 0.461 259 K N 1.494 121.826 120.400 -0.114 0.000 2.397 259 K HA 0.647 4.967 4.320 -0.001 0.000 0.253 259 K C -0.330 176.122 176.600 -0.246 0.000 0.932 259 K CA -0.057 56.088 56.287 -0.237 0.000 0.795 259 K CB 2.135 34.513 32.500 -0.202 0.000 1.159 259 K HN 0.713 nan 8.250 nan 0.000 0.424 260 G N 1.470 110.054 108.800 -0.360 0.000 2.879 260 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.686 260 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.686 260 G C -0.814 173.885 174.900 -0.335 0.000 1.115 260 G CA -0.334 44.329 45.100 -0.728 0.000 0.770 260 G HN 1.510 nan 8.290 nan 0.000 0.601 261 S N 0.226 115.822 115.700 -0.173 0.000 2.605 261 S HA 0.665 5.134 4.470 -0.001 0.000 0.279 261 S C -0.886 173.828 174.600 0.189 0.000 1.166 261 S CA -0.416 57.784 58.200 0.001 0.000 0.975 261 S CB 2.047 65.243 63.200 -0.007 0.000 1.111 261 S HN 1.248 nan 8.310 nan 0.000 0.465 262 K N 4.512 125.114 120.400 0.335 0.000 2.687 262 K HA 0.358 4.677 4.320 -0.001 0.000 0.197 262 K C -0.027 176.572 176.600 -0.001 0.000 1.049 262 K CA -0.741 55.717 56.287 0.284 0.000 1.030 262 K CB 0.195 33.032 32.500 0.562 0.000 1.261 262 K HN 0.898 nan 8.250 nan 0.000 0.565 263 M N 3.839 123.389 119.600 -0.083 0.000 3.474 263 M HA -0.314 4.166 4.480 -0.001 0.000 0.175 263 M C -0.635 175.512 176.300 -0.255 0.000 1.444 263 M CA 1.335 56.540 55.300 -0.159 0.000 0.928 263 M CB -1.343 31.136 32.600 -0.202 0.000 1.316 263 M HN 0.717 nan 8.290 nan 0.000 0.536 264 Y N -1.205 119.119 120.300 0.041 0.000 2.592 264 Y HA 0.303 4.853 4.550 -0.001 0.000 0.309 264 Y C 1.529 177.444 175.900 0.025 0.000 0.928 264 Y CA -0.085 58.044 58.100 0.048 0.000 0.941 264 Y CB 0.703 39.220 38.460 0.095 0.000 1.422 264 Y HN 0.871 nan 8.280 nan 0.000 0.579 265 G N 0.956 109.854 108.800 0.163 0.000 3.050 265 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.234 265 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.234 265 G C 0.317 175.228 174.900 0.017 0.000 1.521 265 G CA -0.147 44.994 45.100 0.067 0.000 1.090 265 G HN 0.140 nan 8.290 nan 0.000 0.556 266 L N -0.190 121.035 121.223 0.004 0.000 2.848 266 L HA -0.269 4.070 4.340 -0.001 0.000 0.205 266 L C 1.684 178.542 176.870 -0.019 0.000 2.222 266 L CA 3.563 58.401 54.840 -0.002 0.000 0.720 266 L CB -0.530 41.511 42.059 -0.031 0.000 1.637 266 L HN 0.806 nan 8.230 nan 0.000 0.399 267 K N -1.040 119.379 120.400 0.032 0.000 3.278 267 K HA 0.274 4.594 4.320 -0.001 0.000 0.200 267 K C -0.451 176.199 176.600 0.084 0.000 1.107 267 K CA 0.443 56.755 56.287 0.042 0.000 0.923 267 K CB 0.681 33.214 32.500 0.054 0.000 0.787 267 K HN 0.362 nan 8.250 nan 0.000 0.481 268 S N 0.815 116.521 115.700 0.011 0.000 2.416 268 S HA 0.179 4.649 4.470 -0.001 0.000 0.287 268 S C 0.181 174.735 174.600 -0.076 0.000 1.139 268 S CA -0.839 57.325 58.200 -0.060 0.000 1.058 268 S CB -0.379 62.734 63.200 -0.146 0.000 0.967 268 S HN 0.294 nan 8.310 nan 0.000 0.495 269 Y N 2.563 122.888 120.300 0.042 0.000 2.480 269 Y HA 0.486 5.036 4.550 -0.001 0.000 0.338 269 Y C 0.361 176.301 175.900 0.066 0.000 1.220 269 Y CA -1.801 56.335 58.100 0.060 0.000 1.430 269 Y CB 0.095 38.589 38.460 0.056 0.000 1.311 269 Y HN 0.445 nan 8.280 nan 0.000 0.575 270 I N 2.964 123.626 120.570 0.153 0.000 2.638 270 I HA 0.143 4.313 4.170 -0.001 0.000 0.286 270 I C -0.005 176.111 176.117 -0.001 0.000 1.088 270 I CA -0.435 60.865 61.300 -0.000 0.000 1.397 270 I CB 0.800 38.799 38.000 -0.001 0.000 1.414 270 I HN 0.812 nan 8.210 nan 0.000 0.566 271 E N 4.791 124.883 120.200 -0.180 0.000 2.248 271 E HA 0.436 4.786 4.350 -0.001 0.000 0.267 271 E C -1.538 174.923 176.600 -0.232 0.000 0.877 271 E CA -0.563 55.812 56.400 -0.041 0.000 0.759 271 E CB 2.182 31.915 29.700 0.054 0.000 1.182 271 E HN 0.296 nan 8.360 nan 0.000 0.418 272 Y N 0.714 121.175 120.300 0.268 0.000 2.568 272 Y HA 0.242 4.792 4.550 -0.001 0.000 0.327 272 Y C 0.236 176.266 175.900 0.217 0.000 1.163 272 Y CA -0.908 57.335 58.100 0.238 0.000 1.219 272 Y CB 1.231 39.862 38.460 0.286 0.000 1.308 272 Y HN 0.358 nan 8.280 nan 0.000 0.503 273 Q N 1.347 121.342 119.800 0.325 0.000 2.333 273 Q HA 0.596 4.935 4.340 -0.001 0.000 0.268 273 Q C -1.893 174.240 176.000 0.223 0.000 1.007 273 Q CA -0.583 55.339 55.803 0.197 0.000 0.810 273 Q CB 1.316 30.117 28.738 0.104 0.000 1.264 273 Q HN 0.666 nan 8.270 nan 0.000 0.452 274 L N 3.404 124.743 121.223 0.194 0.000 2.264 274 L HA 0.382 4.721 4.340 -0.001 0.000 0.287 274 L C -0.538 176.397 176.870 0.110 0.000 1.039 274 L CA -0.515 54.454 54.840 0.215 0.000 0.829 274 L CB 1.367 43.603 42.059 0.294 0.000 1.211 274 L HN 0.733 nan 8.230 nan 0.000 0.427 275 T N 3.202 117.827 114.554 0.119 0.000 2.910 275 T HA 0.330 4.679 4.350 -0.001 0.000 0.323 275 T C -2.346 172.418 174.700 0.106 0.000 1.091 275 T CA -1.517 60.629 62.100 0.076 0.000 0.960 275 T CB 0.909 69.817 68.868 0.067 0.000 1.024 275 T HN 0.218 nan 8.240 nan 0.000 0.509 276 P HA 0.225 nan 4.420 nan 0.000 0.271 276 P C 0.784 178.157 177.300 0.121 0.000 1.244 276 P CA -0.265 62.922 63.100 0.145 0.000 0.793 276 P CB 0.567 32.314 31.700 0.079 0.000 0.984 277 T N -0.959 113.700 114.554 0.176 0.000 3.023 277 T HA -0.032 4.317 4.350 -0.001 0.000 0.249 277 T C 1.404 176.156 174.700 0.086 0.000 1.050 277 T CA 0.361 62.541 62.100 0.133 0.000 1.088 277 T CB -0.559 68.410 68.868 0.169 0.000 0.946 277 T HN 0.532 nan 8.240 nan 0.000 0.480 278 N N 1.815 120.549 118.700 0.058 0.000 2.364 278 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 278 N C 0.909 176.382 175.510 -0.062 0.000 1.022 278 N CA 1.431 54.446 53.050 -0.058 0.000 0.883 278 N CB -0.484 37.808 38.487 -0.324 0.000 0.965 278 N HN 0.334 nan 8.380 nan 0.000 0.438 279 T N -1.706 112.819 114.554 -0.048 0.000 3.252 279 T HA 0.200 4.549 4.350 -0.001 0.000 0.295 279 T C -0.084 174.598 174.700 -0.031 0.000 0.897 279 T CA -0.349 61.723 62.100 -0.047 0.000 0.905 279 T CB 0.241 69.066 68.868 -0.072 0.000 1.202 279 T HN 0.077 nan 8.240 nan 0.000 0.592 280 N N 1.242 119.935 118.700 -0.013 0.000 2.857 280 N HA -0.170 4.570 4.740 -0.001 0.000 0.242 280 N C -0.103 175.390 175.510 -0.028 0.000 0.983 280 N CA 0.988 54.033 53.050 -0.009 0.000 0.934 280 N CB -0.838 37.645 38.487 -0.007 0.000 1.115 280 N HN 0.536 nan 8.380 nan 0.000 0.593 281 R N 1.121 121.591 120.500 -0.049 0.000 2.210 281 R HA 0.358 4.697 4.340 -0.001 0.000 0.338 281 R C 0.390 176.631 176.300 -0.099 0.000 1.062 281 R CA -0.050 56.003 56.100 -0.079 0.000 0.902 281 R CB 1.238 31.480 30.300 -0.096 0.000 1.050 281 R HN 0.020 nan 8.270 nan 0.000 0.461 282 S N 1.658 117.297 115.700 -0.102 0.000 2.614 282 S HA 0.536 5.005 4.470 -0.001 0.000 0.265 282 S C -0.436 174.035 174.600 -0.215 0.000 1.303 282 S CA -0.542 57.591 58.200 -0.112 0.000 1.000 282 S CB 1.108 64.265 63.200 -0.071 0.000 0.935 282 S HN 0.397 nan 8.310 nan 0.000 0.551 283 V N 2.572 122.350 119.914 -0.226 0.000 3.301 283 V HA 0.658 4.778 4.120 -0.001 0.000 0.291 283 V C -1.525 174.394 176.094 -0.292 0.000 1.549 283 V CA 0.268 62.333 62.300 -0.392 0.000 1.061 283 V CB 1.601 32.995 31.823 -0.715 0.000 1.154 283 V HN 1.239 nan 8.190 nan 0.000 0.466 284 N N 1.178 119.641 118.700 -0.396 0.000 2.896 284 N HA 0.144 4.884 4.740 -0.001 0.000 0.359 284 N C -1.469 173.928 175.510 -0.189 0.000 1.177 284 N CA -0.004 52.728 53.050 -0.529 0.000 0.847 284 N CB -0.182 37.190 38.487 -1.859 0.000 2.123 284 N HN 0.997 nan 8.380 nan 0.000 0.327 285 H N 0.572 119.735 119.070 0.154 0.000 3.278 285 H HA 0.428 4.984 4.556 -0.001 0.000 0.326 285 H C -0.526 175.055 175.328 0.423 0.000 1.113 285 H CA -0.390 55.768 56.048 0.184 0.000 1.553 285 H CB 1.230 30.932 29.762 -0.100 0.000 1.997 285 H HN 0.751 nan 8.280 nan 0.000 0.456 286 R N 1.258 121.946 120.500 0.313 0.000 2.637 286 R HA 0.094 4.434 4.340 -0.001 0.000 0.269 286 R C 0.585 177.205 176.300 0.534 0.000 1.089 286 R CA -0.464 55.859 56.100 0.371 0.000 1.177 286 R CB 0.852 31.204 30.300 0.087 0.000 1.091 286 R HN 0.503 nan 8.270 nan 0.000 0.540 287 Y N 1.129 121.753 120.300 0.539 0.000 2.151 287 Y HA -0.308 4.241 4.550 -0.001 0.000 0.284 287 Y C 2.402 178.524 175.900 0.370 0.000 1.166 287 Y CA 2.429 60.805 58.100 0.460 0.000 1.163 287 Y CB -0.083 38.548 38.460 0.285 0.000 0.974 287 Y HN 0.797 nan 8.280 nan 0.000 0.511 288 K N -0.832 119.783 120.400 0.357 0.000 2.228 288 K HA -0.277 4.043 4.320 -0.001 0.000 0.205 288 K C 1.627 178.410 176.600 0.305 0.000 1.045 288 K CA 2.173 58.620 56.287 0.267 0.000 0.931 288 K CB -0.446 32.147 32.500 0.154 0.000 0.727 288 K HN 0.645 nan 8.250 nan 0.000 0.458 289 H N -1.759 117.433 119.070 0.203 0.000 2.436 289 H HA -0.029 4.526 4.556 -0.001 0.000 0.294 289 H C 1.616 177.006 175.328 0.104 0.000 1.048 289 H CA 0.957 57.113 56.048 0.179 0.000 1.353 289 H CB 0.103 29.835 29.762 -0.050 0.000 1.414 289 H HN 0.162 nan 8.280 nan 0.000 0.536 290 F N 0.779 120.765 119.950 0.060 0.000 2.163 290 F HA -0.166 4.360 4.527 -0.001 0.000 0.297 290 F C 2.342 177.960 175.800 -0.304 0.000 1.094 290 F CA 1.142 58.987 58.000 -0.259 0.000 1.290 290 F CB -0.138 38.527 39.000 -0.558 0.000 1.017 290 F HN 0.117 nan 8.300 nan 0.000 0.483 291 D N -0.712 119.631 120.400 -0.096 0.000 2.123 291 D HA -0.270 4.370 4.640 -0.001 0.000 0.196 291 D C 2.035 178.428 176.300 0.155 0.000 0.992 291 D CA 1.271 55.286 54.000 0.025 0.000 0.833 291 D CB -0.423 40.451 40.800 0.124 0.000 0.954 291 D HN 0.364 nan 8.370 nan 0.000 0.455 292 W N 0.528 121.867 121.300 0.065 0.000 2.355 292 W HA -0.170 4.490 4.660 -0.001 0.000 0.309 292 W C 2.108 178.642 176.519 0.024 0.000 1.206 292 W CA 1.272 58.658 57.345 0.069 0.000 1.284 292 W CB -0.685 28.858 29.460 0.138 0.000 1.145 292 W HN 0.093 nan 8.180 nan 0.000 0.502 293 L N 0.291 121.605 121.223 0.151 0.000 2.042 293 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 293 L C 2.465 179.295 176.870 -0.066 0.000 1.076 293 L CA 2.320 57.099 54.840 -0.102 0.000 0.749 293 L CB -1.701 40.091 42.059 -0.446 0.000 0.893 293 L HN 0.280 nan 8.230 nan 0.000 0.432 294 Y N 0.928 121.170 120.300 -0.097 0.000 2.070 294 Y HA -0.288 4.262 4.550 -0.001 0.000 0.280 294 Y C 2.389 178.238 175.900 -0.085 0.000 1.148 294 Y CA 2.289 60.389 58.100 -0.001 0.000 1.125 294 Y CB -0.624 37.771 38.460 -0.109 0.000 0.975 294 Y HN 0.406 nan 8.280 nan 0.000 0.492 295 E N -0.395 119.561 120.200 -0.407 0.000 2.097 295 E HA -0.250 4.100 4.350 -0.001 0.000 0.196 295 E C 2.298 178.605 176.600 -0.487 0.000 1.000 295 E CA 1.175 57.263 56.400 -0.521 0.000 0.804 295 E CB -0.129 29.354 29.700 -0.361 0.000 0.740 295 E HN 0.311 nan 8.360 nan 0.000 0.454 296 R N 0.642 120.810 120.500 -0.554 0.000 2.070 296 R HA -0.093 4.247 4.340 -0.001 0.000 0.233 296 R C 2.507 178.611 176.300 -0.326 0.000 1.137 296 R CA 1.004 56.794 56.100 -0.517 0.000 0.945 296 R CB -0.976 28.905 30.300 -0.699 0.000 0.845 296 R HN 0.260 nan 8.270 nan 0.000 0.430 297 L N 0.613 121.721 121.223 -0.192 0.000 2.079 297 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 297 L C 2.477 179.308 176.870 -0.065 0.000 1.081 297 L CA 0.788 55.626 54.840 -0.003 0.000 0.752 297 L CB -0.466 41.635 42.059 0.070 0.000 0.896 297 L HN 0.114 nan 8.230 nan 0.000 0.433 298 L N -0.685 120.395 121.223 -0.239 0.000 2.005 298 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 298 L C 2.382 179.111 176.870 -0.235 0.000 1.072 298 L CA 1.599 56.275 54.840 -0.274 0.000 0.744 298 L CB -0.329 41.422 42.059 -0.513 0.000 0.895 298 L HN -0.081 nan 8.230 nan 0.000 0.433 299 V N -0.268 119.478 119.914 -0.280 0.000 2.343 299 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 299 V C 2.599 178.521 176.094 -0.287 0.000 1.051 299 V CA 2.127 64.275 62.300 -0.253 0.000 1.036 299 V CB -0.734 30.933 31.823 -0.261 0.000 0.654 299 V HN 0.486 nan 8.190 nan 0.000 0.451 300 K N -0.346 119.819 120.400 -0.392 0.000 2.007 300 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 300 K C 1.796 177.981 176.600 -0.692 0.000 1.047 300 K CA 1.867 57.765 56.287 -0.647 0.000 0.937 300 K CB -0.106 31.775 32.500 -1.030 0.000 0.718 300 K HN 0.483 nan 8.250 nan 0.000 0.438 301 F N -0.711 119.094 119.950 -0.242 0.000 2.704 301 F HA 0.286 4.813 4.527 -0.001 0.000 0.304 301 F C 1.896 177.551 175.800 -0.242 0.000 1.094 301 F CA -0.028 57.807 58.000 -0.275 0.000 1.275 301 F CB -0.076 38.729 39.000 -0.325 0.000 1.073 301 F HN 0.111 nan 8.300 nan 0.000 0.586 302 G N 0.061 108.830 108.800 -0.052 0.000 2.626 302 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.224 302 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.224 302 G C 1.630 176.501 174.900 -0.048 0.000 1.095 302 G CA 1.536 46.590 45.100 -0.076 0.000 0.738 302 G HN 0.361 nan 8.290 nan 0.000 0.600 303 S N -0.318 115.362 115.700 -0.032 0.000 2.593 303 S HA 0.484 4.954 4.470 -0.001 0.000 0.217 303 S C 1.748 176.460 174.600 0.186 0.000 0.966 303 S CA 0.617 58.864 58.200 0.079 0.000 0.914 303 S CB 0.305 63.570 63.200 0.108 0.000 0.776 303 S HN 0.702 nan 8.310 nan 0.000 0.523 304 A N 0.249 123.101 122.820 0.054 0.000 1.999 304 A HA 0.491 4.811 4.320 -0.001 0.000 0.190 304 A C 0.221 177.864 177.584 0.099 0.000 1.737 304 A CA -0.113 52.017 52.037 0.155 0.000 1.257 304 A CB 0.581 19.544 19.000 -0.062 0.000 1.401 304 A HN 0.350 nan 8.150 nan 0.000 0.430 305 I N 1.602 122.149 120.570 -0.038 0.000 2.436 305 I HA 0.370 4.539 4.170 -0.001 0.000 0.289 305 I C -2.839 173.149 176.117 -0.215 0.000 1.010 305 I CA -2.388 58.834 61.300 -0.130 0.000 1.098 305 I CB 2.306 40.090 38.000 -0.360 0.000 1.266 305 I HN -0.044 nan 8.210 nan 0.000 0.434 306 P HA 0.147 nan 4.420 nan 0.000 0.268 306 P C -0.904 176.263 177.300 -0.222 0.000 1.205 306 P CA 0.028 62.923 63.100 -0.340 0.000 0.771 306 P CB 0.472 31.876 31.700 -0.494 0.000 0.858 307 I N 4.748 125.267 120.570 -0.086 0.000 2.355 307 I HA 0.251 4.420 4.170 -0.001 0.000 0.288 307 I C -2.105 174.149 176.117 0.228 0.000 0.999 307 I CA -2.989 58.326 61.300 0.026 0.000 1.163 307 I CB 1.149 39.223 38.000 0.123 0.000 1.316 307 I HN 0.127 nan 8.210 nan 0.000 0.454 308 P HA -0.013 nan 4.420 nan 0.000 0.263 308 P C -0.066 177.524 177.300 0.482 0.000 1.175 308 P CA 0.326 63.670 63.100 0.407 0.000 0.761 308 P CB 0.400 32.221 31.700 0.200 0.000 0.794 309 S N 2.779 118.613 115.700 0.223 0.000 2.565 309 S HA 0.370 4.839 4.470 -0.001 0.000 0.276 309 S C 0.149 174.662 174.600 -0.146 0.000 1.326 309 S CA -0.141 58.044 58.200 -0.026 0.000 1.045 309 S CB -0.203 62.967 63.200 -0.051 0.000 0.918 309 S HN 0.424 nan 8.310 nan 0.000 0.505 310 L N -0.509 120.399 121.223 -0.524 0.000 3.442 310 L HA -0.026 4.314 4.340 -0.001 0.000 0.452 310 L C -2.607 174.076 176.870 -0.312 0.000 1.241 310 L CA -0.366 54.006 54.840 -0.781 0.000 0.852 310 L CB -2.731 38.203 42.059 -1.875 0.000 1.951 310 L HN 0.488 nan 8.230 nan 0.000 0.622 311 P HA 0.875 nan 4.420 nan 0.000 0.352 311 P C -1.391 175.896 177.300 -0.022 0.000 1.163 311 P CA 0.149 63.209 63.100 -0.068 0.000 0.775 311 P CB 1.149 32.813 31.700 -0.061 0.000 1.524 312 D N -1.445 118.941 120.400 -0.023 0.000 4.704 312 D HA -0.037 4.603 4.640 -0.001 0.000 0.225 312 D C -1.063 175.170 176.300 -0.111 0.000 1.436 312 D CA 0.282 54.244 54.000 -0.065 0.000 1.085 312 D CB -2.183 38.584 40.800 -0.056 0.000 0.518 312 D HN 0.603 nan 8.370 nan 0.000 0.246 313 K N 1.982 122.331 120.400 -0.084 0.000 2.672 313 K HA 0.323 4.642 4.320 -0.001 0.000 0.355 313 K C -1.406 175.238 176.600 0.073 0.000 1.397 313 K CA -0.650 55.616 56.287 -0.036 0.000 1.169 313 K CB 0.475 32.880 32.500 -0.160 0.000 1.405 313 K HN 0.845 nan 8.250 nan 0.000 0.447 314 Q N -0.073 119.780 119.800 0.087 0.000 2.143 314 Q HA -0.039 4.300 4.340 -0.001 0.000 0.248 314 Q C -0.118 175.856 176.000 -0.044 0.000 0.615 314 Q CA -0.261 55.572 55.803 0.050 0.000 0.555 314 Q CB -1.690 27.133 28.738 0.143 0.000 0.447 314 Q HN 0.299 nan 8.270 nan 0.000 0.357 315 V N 0.717 120.611 119.914 -0.034 0.000 3.323 315 V HA -0.302 3.818 4.120 -0.001 0.000 0.273 315 V C 1.066 177.100 176.094 -0.099 0.000 1.282 315 V CA 2.008 64.274 62.300 -0.057 0.000 1.386 315 V CB -2.020 29.778 31.823 -0.042 0.000 1.280 315 V HN 1.033 nan 8.190 nan 0.000 0.571 316 T N -0.181 114.296 114.554 -0.130 0.000 3.946 316 T HA -0.202 4.148 4.350 -0.001 0.000 0.356 316 T C 0.925 175.499 174.700 -0.210 0.000 0.758 316 T CA 0.888 62.897 62.100 -0.153 0.000 1.911 316 T CB -1.121 67.692 68.868 -0.092 0.000 1.835 316 T HN 1.059 nan 8.240 nan 0.000 0.807 317 G N 0.312 108.898 108.800 -0.357 0.000 4.637 317 G HA2 0.304 4.263 3.960 -0.001 0.000 0.308 317 G HA3 0.304 4.263 3.960 -0.001 0.000 0.308 317 G C 0.812 175.263 174.900 -0.749 0.000 1.377 317 G CA -0.467 44.399 45.100 -0.391 0.000 1.176 317 G HN 0.456 nan 8.290 nan 0.000 0.601 318 R N -0.057 120.094 120.500 -0.582 0.000 2.316 318 R HA -0.107 4.233 4.340 -0.001 0.000 0.232 318 R C 0.378 176.620 176.300 -0.096 0.000 1.137 318 R CA 0.851 56.659 56.100 -0.485 0.000 1.012 318 R CB -0.048 30.162 30.300 -0.150 0.000 0.859 318 R HN 0.444 nan 8.270 nan 0.000 0.474 319 F N 0.133 119.969 119.950 -0.191 0.000 2.815 319 F HA 0.392 4.918 4.527 -0.001 0.000 0.335 319 F C -0.410 175.411 175.800 0.035 0.000 1.179 319 F CA -0.537 57.448 58.000 -0.025 0.000 1.204 319 F CB 0.447 39.427 39.000 -0.034 0.000 1.050 319 F HN -0.155 nan 8.300 nan 0.000 0.510 320 E N -0.082 119.985 120.200 -0.222 0.000 2.431 320 E HA 0.217 4.567 4.350 -0.001 0.000 0.268 320 E C 0.625 177.133 176.600 -0.154 0.000 0.953 320 E CA -0.564 55.647 56.400 -0.314 0.000 0.810 320 E CB 1.609 31.228 29.700 -0.136 0.000 1.369 320 E HN 0.180 nan 8.360 nan 0.000 0.440 321 E N 0.710 120.823 120.200 -0.145 0.000 2.063 321 E HA -0.373 3.977 4.350 -0.001 0.000 0.221 321 E C 1.626 178.214 176.600 -0.020 0.000 1.052 321 E CA 2.505 58.859 56.400 -0.077 0.000 0.891 321 E CB -0.200 29.468 29.700 -0.054 0.000 0.792 321 E HN 0.543 nan 8.360 nan 0.000 0.482 322 E N 0.624 120.826 120.200 0.004 0.000 2.055 322 E HA -0.292 4.057 4.350 -0.001 0.000 0.209 322 E C 2.029 178.659 176.600 0.050 0.000 1.036 322 E CA 1.915 58.330 56.400 0.025 0.000 0.849 322 E CB -0.876 28.845 29.700 0.035 0.000 0.767 322 E HN 0.324 nan 8.360 nan 0.000 0.461 323 F N 1.672 121.593 119.950 -0.049 0.000 2.027 323 F HA -0.211 4.315 4.527 -0.001 0.000 0.297 323 F C 2.231 178.025 175.800 -0.010 0.000 1.129 323 F CA 1.980 59.958 58.000 -0.037 0.000 1.195 323 F CB -0.354 38.623 39.000 -0.039 0.000 0.960 323 F HN -0.020 nan 8.300 nan 0.000 0.485 324 I N -0.026 120.500 120.570 -0.073 0.000 2.361 324 I HA -0.308 3.862 4.170 -0.001 0.000 0.251 324 I C 2.496 178.564 176.117 -0.081 0.000 1.133 324 I CA 1.505 62.742 61.300 -0.105 0.000 1.413 324 I CB -0.623 37.407 38.000 0.050 0.000 1.073 324 I HN 0.222 nan 8.210 nan 0.000 0.424 325 K N 0.840 121.203 120.400 -0.061 0.000 1.973 325 K HA -0.238 4.082 4.320 -0.001 0.000 0.212 325 K C 2.229 178.789 176.600 -0.066 0.000 1.047 325 K CA 1.815 58.080 56.287 -0.037 0.000 0.937 325 K CB -0.141 32.344 32.500 -0.024 0.000 0.721 325 K HN -0.008 nan 8.250 nan 0.000 0.440 326 M N 1.214 120.757 119.600 -0.094 0.000 2.149 326 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 326 M C 2.057 178.264 176.300 -0.155 0.000 1.064 326 M CA 1.567 56.812 55.300 -0.092 0.000 1.102 326 M CB -0.255 32.295 32.600 -0.084 0.000 1.369 326 M HN 0.133 nan 8.290 nan 0.000 0.408 327 R N 0.209 120.536 120.500 -0.290 0.000 2.073 327 R HA -0.183 4.156 4.340 -0.001 0.000 0.234 327 R C 2.205 178.343 176.300 -0.269 0.000 1.134 327 R CA 2.220 58.108 56.100 -0.354 0.000 0.952 327 R CB -0.534 29.397 30.300 -0.615 0.000 0.850 327 R HN 0.625 nan 8.270 nan 0.000 0.433 328 M N -0.572 118.916 119.600 -0.187 0.000 2.279 328 M HA -0.071 4.409 4.480 -0.001 0.000 0.264 328 M C 1.897 178.147 176.300 -0.083 0.000 1.062 328 M CA 1.885 57.099 55.300 -0.144 0.000 1.099 328 M CB -0.429 32.209 32.600 0.063 0.000 1.394 328 M HN 0.210 nan 8.290 nan 0.000 0.426 329 E N 1.369 121.541 120.200 -0.046 0.000 2.047 329 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 329 E C 2.128 178.736 176.600 0.014 0.000 0.987 329 E CA 1.190 57.598 56.400 0.013 0.000 0.799 329 E CB 0.063 29.787 29.700 0.040 0.000 0.752 329 E HN 0.617 nan 8.360 nan 0.000 0.449 330 R N 0.029 120.510 120.500 -0.030 0.000 2.115 330 R HA -0.035 4.304 4.340 -0.001 0.000 0.230 330 R C 2.496 178.792 176.300 -0.008 0.000 1.111 330 R CA 0.723 56.818 56.100 -0.009 0.000 0.976 330 R CB -0.066 30.206 30.300 -0.046 0.000 0.870 330 R HN 0.245 nan 8.270 nan 0.000 0.445 331 L N 0.077 121.226 121.223 -0.124 0.000 2.109 331 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 331 L C 2.593 179.474 176.870 0.019 0.000 1.086 331 L CA 0.967 55.695 54.840 -0.187 0.000 0.760 331 L CB -0.345 41.381 42.059 -0.554 0.000 0.910 331 L HN 0.153 nan 8.230 nan 0.000 0.437 332 Q N 0.802 120.613 119.800 0.019 0.000 2.030 332 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 332 Q C 2.186 178.262 176.000 0.126 0.000 0.986 332 Q CA 2.467 58.325 55.803 0.091 0.000 0.843 332 Q CB -0.366 28.419 28.738 0.079 0.000 0.904 332 Q HN 0.392 nan 8.270 nan 0.000 0.420 333 A N -0.757 122.135 122.820 0.118 0.000 1.978 333 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 333 A C 1.938 179.604 177.584 0.138 0.000 1.170 333 A CA 1.435 53.542 52.037 0.118 0.000 0.636 333 A CB -1.293 17.774 19.000 0.112 0.000 0.810 333 A HN 0.734 nan 8.150 nan 0.000 0.448 334 W N -0.208 121.093 121.300 0.001 0.000 2.379 334 W HA -0.155 4.504 4.660 -0.001 0.000 0.307 334 W C 2.170 178.718 176.519 0.047 0.000 1.200 334 W CA 1.995 59.343 57.345 0.006 0.000 1.297 334 W CB -0.156 29.276 29.460 -0.047 0.000 1.140 334 W HN 0.198 nan 8.180 nan 0.000 0.507 335 M N -0.101 119.668 119.600 0.281 0.000 2.117 335 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 335 M C 1.862 178.195 176.300 0.055 0.000 1.065 335 M CA 2.046 57.490 55.300 0.241 0.000 1.114 335 M CB -1.711 31.123 32.600 0.389 0.000 1.361 335 M HN -0.071 nan 8.290 nan 0.000 0.408 336 T N -0.120 114.460 114.554 0.044 0.000 2.833 336 T HA -0.098 4.251 4.350 -0.001 0.000 0.269 336 T C 1.972 176.612 174.700 -0.099 0.000 1.054 336 T CA 0.797 62.889 62.100 -0.013 0.000 1.135 336 T CB -0.069 68.812 68.868 0.021 0.000 0.869 336 T HN 0.219 nan 8.240 nan 0.000 0.466 337 R N 0.943 121.362 120.500 -0.135 0.000 2.073 337 R HA 0.052 4.391 4.340 -0.001 0.000 0.234 337 R C 2.462 178.586 176.300 -0.294 0.000 1.134 337 R CA 1.176 57.172 56.100 -0.174 0.000 0.952 337 R CB -0.595 29.595 30.300 -0.184 0.000 0.850 337 R HN 0.423 nan 8.270 nan 0.000 0.433 338 M N -0.417 118.889 119.600 -0.491 0.000 2.099 338 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 338 M C 2.642 178.578 176.300 -0.606 0.000 1.067 338 M CA 1.181 56.054 55.300 -0.711 0.000 1.124 338 M CB -1.246 30.722 32.600 -1.053 0.000 1.353 338 M HN 0.114 nan 8.290 nan 0.000 0.410 339 C N 0.476 119.549 119.300 -0.378 0.000 2.413 339 C HA -0.103 4.357 4.460 -0.001 0.000 0.277 339 C C 2.762 177.502 174.990 -0.417 0.000 1.265 339 C CA 0.673 59.456 59.018 -0.392 0.000 1.752 339 C CB -0.943 26.598 27.740 -0.332 0.000 1.998 339 C HN 0.468 nan 8.230 nan 0.000 0.489 340 R N 0.133 120.475 120.500 -0.263 0.000 2.280 340 R HA 0.043 4.383 4.340 -0.001 0.000 0.207 340 R C 0.724 176.959 176.300 -0.108 0.000 1.043 340 R CA 0.394 56.400 56.100 -0.158 0.000 1.006 340 R CB -0.899 29.347 30.300 -0.090 0.000 0.885 340 R HN 0.645 nan 8.270 nan 0.000 0.467 341 H N 2.673 121.557 119.070 -0.311 0.000 2.723 341 H HA 0.091 4.647 4.556 -0.001 0.000 0.294 341 H C -1.459 173.544 175.328 -0.543 0.000 1.079 341 H CA -2.035 53.725 56.048 -0.479 0.000 1.411 341 H CB 1.654 31.045 29.762 -0.619 0.000 1.439 341 H HN -0.107 nan 8.280 nan 0.000 0.474 342 P HA -0.184 nan 4.420 nan 0.000 0.217 342 P C 1.274 178.303 177.300 -0.452 0.000 1.148 342 P CA 0.901 63.661 63.100 -0.566 0.000 0.828 342 P CB 0.662 31.788 31.700 -0.957 0.000 0.783 343 V N -0.473 119.155 119.914 -0.476 0.000 2.575 343 V HA -0.056 4.063 4.120 -0.001 0.000 0.242 343 V C 2.727 178.452 176.094 -0.615 0.000 1.045 343 V CA 0.816 62.747 62.300 -0.614 0.000 1.065 343 V CB -0.577 30.631 31.823 -1.024 0.000 0.717 343 V HN -0.052 nan 8.190 nan 0.000 0.467 344 I N 1.190 121.315 120.570 -0.741 0.000 2.163 344 I HA -0.194 3.975 4.170 -0.001 0.000 0.240 344 I C 2.774 178.632 176.117 -0.433 0.000 1.081 344 I CA 1.731 62.541 61.300 -0.817 0.000 1.353 344 I CB -0.636 36.773 38.000 -0.986 0.000 1.054 344 I HN 0.470 nan 8.210 nan 0.000 0.407 345 S N 1.496 116.978 115.700 -0.362 0.000 2.407 345 S HA -0.260 4.210 4.470 -0.001 0.000 0.235 345 S C 1.350 176.172 174.600 0.369 0.000 1.036 345 S CA 1.667 59.879 58.200 0.020 0.000 1.013 345 S CB -0.804 62.363 63.200 -0.054 0.000 0.820 345 S HN 0.742 nan 8.310 nan 0.000 0.476 346 E N 1.718 122.001 120.200 0.139 0.000 2.511 346 E HA 0.344 4.694 4.350 -0.001 0.000 0.214 346 E C 0.090 176.760 176.600 0.117 0.000 1.062 346 E CA -0.307 56.187 56.400 0.157 0.000 1.213 346 E CB 0.216 29.969 29.700 0.087 0.000 1.214 346 E HN 0.532 nan 8.360 nan 0.000 0.441 347 S N -0.654 115.151 115.700 0.175 0.000 2.690 347 S HA 0.243 4.712 4.470 -0.001 0.000 0.291 347 S C 0.831 175.564 174.600 0.222 0.000 1.138 347 S CA -0.790 57.530 58.200 0.201 0.000 1.013 347 S CB 1.986 65.373 63.200 0.311 0.000 1.053 347 S HN 0.246 nan 8.310 nan 0.000 0.539 348 E N -0.098 120.208 120.200 0.177 0.000 2.028 348 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 348 E C 2.047 178.767 176.600 0.200 0.000 0.988 348 E CA 1.214 57.705 56.400 0.151 0.000 0.799 348 E CB -0.244 29.515 29.700 0.098 0.000 0.755 348 E HN 0.543 nan 8.360 nan 0.000 0.447 349 V N 0.870 120.914 119.914 0.215 0.000 2.255 349 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 349 V C 2.049 178.378 176.094 0.392 0.000 1.051 349 V CA 2.157 64.621 62.300 0.273 0.000 1.018 349 V CB -0.506 31.427 31.823 0.183 0.000 0.641 349 V HN 0.323 nan 8.190 nan 0.000 0.445 350 F N 0.855 120.948 119.950 0.238 0.000 2.102 350 F HA -0.138 4.389 4.527 -0.001 0.000 0.298 350 F C 2.431 178.446 175.800 0.358 0.000 1.105 350 F CA 2.493 60.653 58.000 0.267 0.000 1.239 350 F CB -0.706 38.384 39.000 0.151 0.000 0.991 350 F HN 0.296 nan 8.300 nan 0.000 0.474 351 Q N 0.160 120.064 119.800 0.173 0.000 2.002 351 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 351 Q C 2.303 178.355 176.000 0.087 0.000 0.988 351 Q CA 2.495 58.330 55.803 0.054 0.000 0.843 351 Q CB -0.330 28.482 28.738 0.123 0.000 0.908 351 Q HN 0.557 nan 8.270 nan 0.000 0.420 352 Q N -0.830 119.076 119.800 0.177 0.000 2.234 352 Q HA -0.187 4.152 4.340 -0.001 0.000 0.206 352 Q C 1.807 177.997 176.000 0.318 0.000 0.980 352 Q CA 1.128 57.061 55.803 0.217 0.000 0.869 352 Q CB -0.221 28.639 28.738 0.202 0.000 0.912 352 Q HN 0.397 nan 8.270 nan 0.000 0.436 353 F N 0.918 121.007 119.950 0.232 0.000 2.161 353 F HA -0.204 4.322 4.527 -0.001 0.000 0.300 353 F C 1.458 177.454 175.800 0.328 0.000 1.089 353 F CA 1.216 59.419 58.000 0.338 0.000 1.282 353 F CB 0.050 39.209 39.000 0.265 0.000 1.010 353 F HN -0.044 nan 8.300 nan 0.000 0.485 354 L N -0.112 121.182 121.223 0.118 0.000 2.046 354 L HA -0.074 4.266 4.340 -0.001 0.000 0.203 354 L C 0.425 177.289 176.870 -0.008 0.000 1.111 354 L CA 0.747 55.587 54.840 -0.000 0.000 0.769 354 L CB -1.016 41.020 42.059 -0.039 0.000 0.914 354 L HN 0.095 nan 8.230 nan 0.000 0.448 355 N N 1.314 120.014 118.700 0.001 0.000 2.406 355 N HA 0.215 4.954 4.740 -0.001 0.000 0.269 355 N C -0.907 174.654 175.510 0.084 0.000 1.210 355 N CA -0.060 52.971 53.050 -0.031 0.000 0.966 355 N CB -0.266 38.196 38.487 -0.042 0.000 1.293 355 N HN 0.236 nan 8.380 nan 0.000 0.491 356 F N -0.469 119.419 119.950 -0.103 0.000 2.596 356 F HA 0.613 5.140 4.527 -0.001 0.000 0.311 356 F C 0.329 176.071 175.800 -0.096 0.000 1.116 356 F CA -1.408 56.552 58.000 -0.068 0.000 0.957 356 F CB 1.585 40.568 39.000 -0.030 0.000 1.250 356 F HN 0.142 nan 8.300 nan 0.000 0.444 357 R N 1.090 121.593 120.500 0.004 0.000 2.084 357 R HA 0.259 4.598 4.340 -0.001 0.000 0.209 357 R C -0.373 175.950 176.300 0.039 0.000 1.173 357 R CA 0.924 56.965 56.100 -0.097 0.000 1.053 357 R CB -0.239 30.030 30.300 -0.051 0.000 0.948 357 R HN 0.746 nan 8.270 nan 0.000 0.460 358 D N 1.119 121.605 120.400 0.143 0.000 2.399 358 D HA -0.041 4.599 4.640 -0.001 0.000 0.241 358 D C 0.227 176.677 176.300 0.250 0.000 1.133 358 D CA 0.198 54.286 54.000 0.146 0.000 0.890 358 D CB 0.937 41.800 40.800 0.105 0.000 1.201 358 D HN 0.322 nan 8.370 nan 0.000 0.432 359 E N 0.329 120.634 120.200 0.175 0.000 2.478 359 E HA -0.123 4.227 4.350 -0.001 0.000 0.198 359 E C 1.242 177.946 176.600 0.174 0.000 1.046 359 E CA 0.647 57.162 56.400 0.191 0.000 0.870 359 E CB 0.227 30.001 29.700 0.123 0.000 0.818 359 E HN 0.431 nan 8.360 nan 0.000 0.527 360 K N -0.686 119.790 120.400 0.127 0.000 2.399 360 K HA 0.062 4.381 4.320 -0.001 0.000 0.196 360 K C 1.780 178.407 176.600 0.046 0.000 1.103 360 K CA 0.163 56.487 56.287 0.062 0.000 0.986 360 K CB 0.050 32.571 32.500 0.034 0.000 0.952 360 K HN -0.053 nan 8.250 nan 0.000 0.541 361 E N 1.156 121.419 120.200 0.104 0.000 2.333 361 E HA -0.166 4.184 4.350 -0.001 0.000 0.198 361 E C 1.324 177.965 176.600 0.069 0.000 1.007 361 E CA 0.791 57.249 56.400 0.097 0.000 0.845 361 E CB -0.056 29.741 29.700 0.162 0.000 0.766 361 E HN 0.613 nan 8.360 nan 0.000 0.507 362 W N 1.247 122.408 121.300 -0.231 0.000 2.488 362 W HA -0.102 4.557 4.660 -0.001 0.000 0.304 362 W C 1.415 177.695 176.519 -0.397 0.000 1.175 362 W CA 0.467 57.487 57.345 -0.542 0.000 1.365 362 W CB -0.079 28.817 29.460 -0.939 0.000 1.131 362 W HN -0.117 nan 8.180 nan 0.000 0.520 363 K N 0.677 120.786 120.400 -0.485 0.000 2.113 363 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 363 K C 1.851 178.197 176.600 -0.423 0.000 1.047 363 K CA 2.168 58.115 56.287 -0.566 0.000 0.928 363 K CB -1.209 31.133 32.500 -0.264 0.000 0.716 363 K HN 0.194 nan 8.250 nan 0.000 0.446 364 T N 0.347 114.747 114.554 -0.257 0.000 2.708 364 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 364 T C 1.946 176.533 174.700 -0.188 0.000 1.037 364 T CA 1.730 63.729 62.100 -0.168 0.000 1.146 364 T CB -0.523 68.294 68.868 -0.084 0.000 0.865 364 T HN 0.482 nan 8.240 nan 0.000 0.435 365 G N 1.502 110.168 108.800 -0.223 0.000 2.433 365 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 365 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.216 365 G C 1.454 176.210 174.900 -0.240 0.000 1.186 365 G CA 1.185 46.184 45.100 -0.168 0.000 0.779 365 G HN 0.534 nan 8.290 nan 0.000 0.543 366 K N 0.348 120.363 120.400 -0.642 0.000 2.160 366 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 366 K C 2.430 178.912 176.600 -0.197 0.000 1.047 366 K CA 1.354 57.219 56.287 -0.703 0.000 0.930 366 K CB -0.187 31.404 32.500 -1.516 0.000 0.720 366 K HN 0.291 nan 8.250 nan 0.000 0.450 367 R N 0.825 121.186 120.500 -0.231 0.000 2.062 367 R HA -0.083 4.256 4.340 -0.001 0.000 0.226 367 R C 2.348 178.617 176.300 -0.052 0.000 1.125 367 R CA 1.539 57.569 56.100 -0.116 0.000 0.966 367 R CB -0.122 30.101 30.300 -0.130 0.000 0.861 367 R HN 0.133 nan 8.270 nan 0.000 0.433 368 K N 0.124 120.491 120.400 -0.055 0.000 2.063 368 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 368 K C 1.894 178.492 176.600 -0.003 0.000 1.048 368 K CA 1.492 57.763 56.287 -0.026 0.000 0.928 368 K CB -0.147 32.341 32.500 -0.020 0.000 0.713 368 K HN 0.222 nan 8.250 nan 0.000 0.442 369 A N 1.608 124.453 122.820 0.041 0.000 1.865 369 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 369 A C 1.744 179.326 177.584 -0.004 0.000 1.191 369 A CA 1.881 53.953 52.037 0.059 0.000 0.623 369 A CB -0.564 18.580 19.000 0.240 0.000 0.826 369 A HN 0.512 nan 8.150 nan 0.000 0.444 370 E N -1.045 119.178 120.200 0.039 0.000 2.409 370 E HA -0.134 4.215 4.350 -0.001 0.000 0.198 370 E C 1.486 178.063 176.600 -0.038 0.000 1.024 370 E CA 0.734 57.131 56.400 -0.005 0.000 0.861 370 E CB -0.032 29.696 29.700 0.046 0.000 0.788 370 E HN 0.406 nan 8.360 nan 0.000 0.521 371 R N 0.492 120.969 120.500 -0.037 0.000 2.397 371 R HA 0.066 4.406 4.340 -0.001 0.000 0.241 371 R C -0.148 176.119 176.300 -0.056 0.000 0.914 371 R CA -0.047 56.026 56.100 -0.044 0.000 1.071 371 R CB 0.315 30.594 30.300 -0.035 0.000 1.116 371 R HN -0.057 nan 8.270 nan 0.000 0.524 372 D N 1.436 121.793 120.400 -0.071 0.000 2.349 372 D HA -0.031 4.609 4.640 -0.001 0.000 0.266 372 D C 0.175 176.412 176.300 -0.105 0.000 1.293 372 D CA 0.403 54.350 54.000 -0.088 0.000 0.926 372 D CB 0.684 41.417 40.800 -0.112 0.000 1.090 372 D HN 0.208 nan 8.370 nan 0.000 0.502 373 E N 2.579 122.728 120.200 -0.085 0.000 2.489 373 E HA 0.036 4.385 4.350 -0.001 0.000 0.193 373 E C 0.585 177.128 176.600 -0.095 0.000 1.057 373 E CA -0.011 56.339 56.400 -0.083 0.000 0.866 373 E CB 0.364 30.029 29.700 -0.058 0.000 0.916 373 E HN 0.491 nan 8.360 nan 0.000 0.500 374 L N 1.901 123.057 121.223 -0.112 0.000 2.533 374 L HA 0.201 4.541 4.340 -0.001 0.000 0.239 374 L C 0.204 176.955 176.870 -0.198 0.000 1.376 374 L CA -0.497 54.269 54.840 -0.124 0.000 1.240 374 L CB -0.261 41.732 42.059 -0.110 0.000 1.487 374 L HN 0.054 nan 8.230 nan 0.000 0.419 375 A N -0.168 122.541 122.820 -0.185 0.000 2.539 375 A HA 0.914 5.233 4.320 -0.001 0.000 0.272 375 A C 0.657 178.139 177.584 -0.169 0.000 1.286 375 A CA 0.076 51.969 52.037 -0.240 0.000 0.792 375 A CB 0.321 19.175 19.000 -0.243 0.000 1.355 375 A HN 0.513 nan 8.150 nan 0.000 0.472 376 G N -1.298 107.404 108.800 -0.164 0.000 2.614 376 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.303 376 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.303 376 G C 1.057 175.926 174.900 -0.052 0.000 1.270 376 G CA 1.399 46.445 45.100 -0.090 0.000 0.988 376 G HN 1.559 nan 8.290 nan 0.000 0.551 377 V N 1.010 120.950 119.914 0.043 0.000 2.490 377 V HA -0.183 3.937 4.120 -0.001 0.000 0.250 377 V C 3.059 179.259 176.094 0.176 0.000 1.061 377 V CA 2.662 65.074 62.300 0.186 0.000 1.064 377 V CB -0.516 31.404 31.823 0.163 0.000 0.670 377 V HN 0.577 nan 8.190 nan 0.000 0.461 378 M N -0.685 118.944 119.600 0.049 0.000 2.337 378 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 378 M C 2.152 178.441 176.300 -0.017 0.000 1.067 378 M CA 1.433 56.748 55.300 0.025 0.000 1.074 378 M CB -1.348 31.239 32.600 -0.022 0.000 1.395 378 M HN 0.409 nan 8.290 nan 0.000 0.431 379 I N 0.241 120.732 120.570 -0.131 0.000 2.335 379 I HA -0.257 3.913 4.170 -0.001 0.000 0.251 379 I C 1.824 177.855 176.117 -0.143 0.000 1.129 379 I CA 1.496 62.670 61.300 -0.211 0.000 1.402 379 I CB -0.496 37.297 38.000 -0.346 0.000 1.069 379 I HN 0.105 nan 8.210 nan 0.000 0.424 380 F N 0.472 120.445 119.950 0.038 0.000 2.333 380 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 380 F C 2.754 178.582 175.800 0.046 0.000 1.083 380 F CA 1.196 59.234 58.000 0.063 0.000 1.395 380 F CB -0.914 38.113 39.000 0.045 0.000 1.056 380 F HN 0.230 nan 8.300 nan 0.000 0.529 381 S N -0.885 114.922 115.700 0.179 0.000 2.469 381 S HA -0.186 4.284 4.470 -0.001 0.000 0.238 381 S C 1.807 176.453 174.600 0.077 0.000 0.998 381 S CA 1.359 59.624 58.200 0.107 0.000 0.957 381 S CB -1.150 62.087 63.200 0.062 0.000 0.764 381 S HN 0.470 nan 8.310 nan 0.000 0.514 382 T N -1.007 113.586 114.554 0.066 0.000 3.122 382 T HA 0.417 4.766 4.350 -0.001 0.000 0.250 382 T C 0.343 175.089 174.700 0.077 0.000 1.067 382 T CA -0.494 61.636 62.100 0.050 0.000 0.966 382 T CB -0.464 68.416 68.868 0.020 0.000 1.002 382 T HN 0.343 nan 8.240 nan 0.000 0.542 383 M N 1.883 121.557 119.600 0.124 0.000 2.264 383 M HA 0.453 4.932 4.480 -0.001 0.000 0.352 383 M C -0.197 176.174 176.300 0.118 0.000 1.173 383 M CA -0.430 54.966 55.300 0.160 0.000 1.075 383 M CB 1.648 34.411 32.600 0.271 0.000 1.621 383 M HN 0.038 nan 8.290 nan 0.000 0.457 384 E N 4.334 124.590 120.200 0.094 0.000 2.267 384 E HA 0.383 4.733 4.350 -0.001 0.000 0.248 384 E C -2.575 174.023 176.600 -0.005 0.000 0.899 384 E CA -1.751 54.673 56.400 0.040 0.000 0.764 384 E CB 1.849 31.569 29.700 0.033 0.000 1.227 384 E HN 0.261 nan 8.360 nan 0.000 0.421 385 P HA 0.138 nan 4.420 nan 0.000 0.281 385 P C -0.642 176.551 177.300 -0.178 0.000 1.286 385 P CA -0.001 62.957 63.100 -0.236 0.000 0.772 385 P CB 0.407 31.814 31.700 -0.488 0.000 0.862 386 E N 2.614 122.736 120.200 -0.130 0.000 2.261 386 E HA 0.419 4.768 4.350 -0.001 0.000 0.308 386 E C -0.040 176.506 176.600 -0.090 0.000 1.400 386 E CA -0.205 56.150 56.400 -0.076 0.000 1.542 386 E CB -0.091 29.590 29.700 -0.032 0.000 1.369 386 E HN 0.438 nan 8.360 nan 0.000 0.493 387 A N 1.652 124.395 122.820 -0.129 0.000 2.540 387 A HA 0.512 4.831 4.320 -0.001 0.000 0.291 387 A C -2.535 175.004 177.584 -0.074 0.000 1.083 387 A CA -1.189 50.793 52.037 -0.092 0.000 0.650 387 A CB 0.720 19.657 19.000 -0.105 0.000 1.292 387 A HN 0.181 nan 8.150 nan 0.000 0.435 388 P HA 0.432 nan 4.420 nan 0.000 0.302 388 P C -1.060 176.285 177.300 0.074 0.000 1.301 388 P CA 0.028 63.146 63.100 0.030 0.000 0.745 388 P CB 0.223 31.950 31.700 0.044 0.000 1.331 389 D N -1.270 119.177 120.400 0.078 0.000 2.294 389 D HA 0.527 5.167 4.640 -0.001 0.000 0.250 389 D C 0.381 176.749 176.300 0.113 0.000 1.058 389 D CA -0.066 53.998 54.000 0.106 0.000 0.950 389 D CB 0.636 41.472 40.800 0.060 0.000 1.158 389 D HN 0.308 nan 8.370 nan 0.000 0.453 390 L N -1.053 120.234 121.223 0.107 0.000 2.459 390 L HA 0.808 5.148 4.340 -0.001 0.000 0.238 390 L C -1.035 175.844 176.870 0.016 0.000 1.152 390 L CA -0.937 53.927 54.840 0.040 0.000 1.091 390 L CB 0.924 42.991 42.059 0.014 0.000 1.596 390 L HN 0.423 nan 8.230 nan 0.000 0.422 391 D N -2.247 118.148 120.400 -0.008 0.000 2.838 391 D HA 0.329 4.968 4.640 -0.001 0.000 0.334 391 D C 0.428 176.714 176.300 -0.024 0.000 1.315 391 D CA -0.594 53.397 54.000 -0.015 0.000 0.917 391 D CB 0.646 41.442 40.800 -0.007 0.000 1.435 391 D HN 0.580 nan 8.370 nan 0.000 0.517 392 L N 0.335 121.545 121.223 -0.022 0.000 2.043 392 L HA -0.083 4.257 4.340 -0.001 0.000 0.212 392 L C 1.926 178.782 176.870 -0.023 0.000 1.075 392 L CA 1.702 56.527 54.840 -0.025 0.000 0.752 392 L CB -0.464 41.583 42.059 -0.020 0.000 0.891 392 L HN 0.545 nan 8.230 nan 0.000 0.432 393 V N -0.376 119.527 119.914 -0.018 0.000 2.219 393 V HA -0.339 3.781 4.120 -0.001 0.000 0.248 393 V C 2.663 178.743 176.094 -0.022 0.000 1.053 393 V CA 2.179 64.469 62.300 -0.017 0.000 1.009 393 V CB -0.722 31.093 31.823 -0.014 0.000 0.636 393 V HN 0.526 nan 8.190 nan 0.000 0.445 394 E N -0.233 119.949 120.200 -0.029 0.000 2.171 394 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 394 E C 2.056 178.625 176.600 -0.051 0.000 0.997 394 E CA 1.678 58.053 56.400 -0.042 0.000 0.810 394 E CB -0.202 29.468 29.700 -0.051 0.000 0.738 394 E HN 0.662 nan 8.360 nan 0.000 0.467 395 I N 0.261 120.802 120.570 -0.048 0.000 2.133 395 I HA -0.247 3.923 4.170 -0.001 0.000 0.238 395 I C 2.668 178.776 176.117 -0.016 0.000 1.074 395 I CA 1.354 62.627 61.300 -0.045 0.000 1.342 395 I CB -0.481 37.489 38.000 -0.049 0.000 1.053 395 I HN 0.093 nan 8.210 nan 0.000 0.404 396 E N 1.075 121.269 120.200 -0.010 0.000 2.130 396 E HA -0.344 4.005 4.350 -0.001 0.000 0.196 396 E C 2.191 178.793 176.600 0.003 0.000 0.998 396 E CA 1.746 58.148 56.400 0.004 0.000 0.806 396 E CB -0.085 29.616 29.700 0.001 0.000 0.738 396 E HN 0.477 nan 8.360 nan 0.000 0.459 397 Q N 0.032 119.827 119.800 -0.008 0.000 2.046 397 Q HA -0.165 4.175 4.340 -0.001 0.000 0.200 397 Q C 1.905 177.899 176.000 -0.009 0.000 0.975 397 Q CA 1.348 57.145 55.803 -0.009 0.000 0.836 397 Q CB 0.113 28.841 28.738 -0.017 0.000 0.896 397 Q HN 0.031 nan 8.270 nan 0.000 0.428 398 K N 0.080 120.470 120.400 -0.017 0.000 2.211 398 K HA -0.105 4.215 4.320 -0.001 0.000 0.203 398 K C 2.153 178.753 176.600 0.001 0.000 1.050 398 K CA 0.808 57.084 56.287 -0.018 0.000 0.945 398 K CB -0.662 31.813 32.500 -0.040 0.000 0.732 398 K HN 0.342 nan 8.250 nan 0.000 0.451 399 C N 1.347 120.657 119.300 0.016 0.000 2.473 399 C HA -0.101 4.358 4.460 -0.001 0.000 0.279 399 C C 2.582 177.581 174.990 0.016 0.000 1.250 399 C CA 1.059 60.095 59.018 0.029 0.000 1.713 399 C CB -0.469 27.304 27.740 0.054 0.000 2.066 399 C HN 0.473 nan 8.230 nan 0.000 0.474 400 E N 0.729 120.938 120.200 0.016 0.000 2.065 400 E HA -0.160 4.190 4.350 -0.001 0.000 0.201 400 E C 2.216 178.825 176.600 0.015 0.000 1.016 400 E CA 2.053 58.461 56.400 0.014 0.000 0.818 400 E CB -0.560 29.147 29.700 0.011 0.000 0.749 400 E HN 0.665 nan 8.360 nan 0.000 0.453 401 A N -0.046 122.782 122.820 0.014 0.000 1.869 401 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 401 A C 2.532 180.141 177.584 0.042 0.000 1.203 401 A CA 2.349 54.401 52.037 0.025 0.000 0.638 401 A CB -1.104 17.902 19.000 0.011 0.000 0.831 401 A HN 0.184 nan 8.150 nan 0.000 0.450 402 V N -0.028 119.891 119.914 0.008 0.000 2.332 402 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 402 V C 2.816 178.884 176.094 -0.044 0.000 1.055 402 V CA 2.035 64.314 62.300 -0.035 0.000 1.038 402 V CB -1.748 30.022 31.823 -0.089 0.000 0.651 402 V HN 0.645 nan 8.190 nan 0.000 0.450 403 G N -0.512 108.275 108.800 -0.020 0.000 2.450 403 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.220 403 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.220 403 G C 1.658 176.555 174.900 -0.005 0.000 1.130 403 G CA 1.140 46.233 45.100 -0.011 0.000 0.760 403 G HN 0.529 nan 8.290 nan 0.000 0.557 404 K N -0.883 119.528 120.400 0.019 0.000 2.186 404 K HA 0.143 4.462 4.320 -0.001 0.000 0.202 404 K C 1.971 178.582 176.600 0.019 0.000 1.052 404 K CA 0.217 56.514 56.287 0.017 0.000 0.965 404 K CB -0.209 32.308 32.500 0.029 0.000 0.746 404 K HN 0.239 nan 8.250 nan 0.000 0.457 405 F N 1.647 121.563 119.950 -0.056 0.000 2.074 405 F HA -0.197 4.329 4.527 -0.001 0.000 0.293 405 F C 2.199 177.964 175.800 -0.060 0.000 1.116 405 F CA 2.257 60.236 58.000 -0.036 0.000 1.212 405 F CB -0.829 38.170 39.000 -0.001 0.000 0.998 405 F HN 0.102 nan 8.300 nan 0.000 0.471 406 T N -1.230 113.279 114.554 -0.076 0.000 2.699 406 T HA -0.286 4.064 4.350 -0.001 0.000 0.268 406 T C 1.938 176.539 174.700 -0.165 0.000 1.036 406 T CA 1.725 63.699 62.100 -0.210 0.000 1.147 406 T CB -0.571 68.065 68.868 -0.386 0.000 0.862 406 T HN 0.163 nan 8.240 nan 0.000 0.446 407 K N 2.383 122.715 120.400 -0.113 0.000 2.057 407 K HA 0.199 4.519 4.320 -0.001 0.000 0.207 407 K C 2.464 178.997 176.600 -0.112 0.000 1.049 407 K CA 1.500 57.746 56.287 -0.069 0.000 0.931 407 K CB -1.149 31.328 32.500 -0.038 0.000 0.714 407 K HN 0.415 nan 8.250 nan 0.000 0.440 408 A N 0.953 123.666 122.820 -0.177 0.000 1.851 408 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 408 A C 2.351 179.785 177.584 -0.250 0.000 1.195 408 A CA 2.104 54.020 52.037 -0.203 0.000 0.622 408 A CB -0.745 18.114 19.000 -0.235 0.000 0.831 408 A HN 0.537 nan 8.150 nan 0.000 0.444 409 M N -0.499 118.847 119.600 -0.424 0.000 2.213 409 M HA -0.196 4.284 4.480 -0.001 0.000 0.263 409 M C 1.749 177.982 176.300 -0.112 0.000 1.062 409 M CA 2.505 57.610 55.300 -0.325 0.000 1.105 409 M CB -0.335 32.011 32.600 -0.424 0.000 1.385 409 M HN 0.590 nan 8.290 nan 0.000 0.417 410 D N 0.177 120.533 120.400 -0.072 0.000 2.084 410 D HA -0.227 4.413 4.640 -0.001 0.000 0.194 410 D C 1.440 177.737 176.300 -0.006 0.000 0.990 410 D CA 1.952 55.959 54.000 0.012 0.000 0.826 410 D CB -0.026 40.792 40.800 0.030 0.000 0.971 410 D HN 0.344 nan 8.370 nan 0.000 0.453 411 D N -0.489 119.891 120.400 -0.034 0.000 2.133 411 D HA -0.122 4.518 4.640 -0.001 0.000 0.195 411 D C 2.086 178.366 176.300 -0.033 0.000 0.997 411 D CA 1.455 55.438 54.000 -0.028 0.000 0.840 411 D CB -0.803 39.973 40.800 -0.040 0.000 0.947 411 D HN 0.413 nan 8.370 nan 0.000 0.452 412 G N 0.303 109.067 108.800 -0.059 0.000 2.402 412 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.216 412 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.216 412 G C 1.813 176.688 174.900 -0.042 0.000 1.162 412 G CA 0.618 45.680 45.100 -0.064 0.000 0.777 412 G HN 0.264 nan 8.290 nan 0.000 0.539 413 V N 0.554 120.455 119.914 -0.021 0.000 2.667 413 V HA -0.064 4.056 4.120 -0.001 0.000 0.252 413 V C 2.625 178.741 176.094 0.038 0.000 1.065 413 V CA 1.601 63.913 62.300 0.021 0.000 1.083 413 V CB -0.245 31.629 31.823 0.085 0.000 0.692 413 V HN 0.332 nan 8.190 nan 0.000 0.468 414 K N -0.069 120.348 120.400 0.030 0.000 2.211 414 K HA -0.190 4.129 4.320 -0.001 0.000 0.203 414 K C 2.142 178.756 176.600 0.024 0.000 1.050 414 K CA 1.346 57.653 56.287 0.033 0.000 0.945 414 K CB 0.023 32.540 32.500 0.027 0.000 0.732 414 K HN 0.576 nan 8.250 nan 0.000 0.451 415 E N 1.224 121.430 120.200 0.010 0.000 2.042 415 E HA -0.085 4.264 4.350 -0.001 0.000 0.189 415 E C 2.063 178.670 176.600 0.011 0.000 0.974 415 E CA 0.240 56.644 56.400 0.008 0.000 0.806 415 E CB 0.050 29.747 29.700 -0.004 0.000 0.769 415 E HN 0.163 nan 8.360 nan 0.000 0.451 416 L N 1.098 122.323 121.223 0.003 0.000 2.089 416 L HA -0.249 4.091 4.340 -0.001 0.000 0.213 416 L C 2.412 179.296 176.870 0.023 0.000 1.079 416 L CA 1.095 55.937 54.840 0.002 0.000 0.758 416 L CB -0.160 41.896 42.059 -0.006 0.000 0.891 416 L HN 0.331 nan 8.230 nan 0.000 0.433 417 L N -1.405 119.841 121.223 0.037 0.000 2.109 417 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 417 L C 2.452 179.348 176.870 0.044 0.000 1.086 417 L CA 1.562 56.431 54.840 0.048 0.000 0.760 417 L CB -0.669 41.425 42.059 0.058 0.000 0.910 417 L HN 0.262 nan 8.230 nan 0.000 0.437 418 T N -0.230 114.346 114.554 0.036 0.000 2.737 418 T HA -0.148 4.202 4.350 -0.001 0.000 0.265 418 T C 1.945 176.677 174.700 0.054 0.000 1.038 418 T CA 1.634 63.755 62.100 0.036 0.000 1.144 418 T CB -0.396 68.489 68.868 0.027 0.000 0.866 418 T HN 0.299 nan 8.240 nan 0.000 0.434 419 V N 0.892 120.837 119.914 0.052 0.000 2.407 419 V HA 0.023 4.142 4.120 -0.001 0.000 0.248 419 V C 2.631 178.794 176.094 0.116 0.000 1.055 419 V CA 1.856 64.198 62.300 0.069 0.000 1.049 419 V CB -1.731 30.116 31.823 0.039 0.000 0.662 419 V HN 0.459 nan 8.190 nan 0.000 0.455 420 G N -0.387 108.472 108.800 0.099 0.000 2.433 420 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.216 420 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.216 420 G C 1.562 176.605 174.900 0.239 0.000 1.186 420 G CA 1.077 46.267 45.100 0.151 0.000 0.779 420 G HN 0.544 nan 8.290 nan 0.000 0.543 421 Q N 0.479 120.375 119.800 0.160 0.000 2.170 421 Q HA -0.066 4.274 4.340 -0.001 0.000 0.203 421 Q C 2.267 178.356 176.000 0.147 0.000 0.976 421 Q CA 1.985 57.862 55.803 0.124 0.000 0.858 421 Q CB -0.361 28.382 28.738 0.008 0.000 0.907 421 Q HN 0.695 nan 8.270 nan 0.000 0.433 422 E N -1.609 118.675 120.200 0.140 0.000 2.107 422 E HA -0.229 4.121 4.350 -0.001 0.000 0.191 422 E C 1.636 178.349 176.600 0.188 0.000 0.982 422 E CA 0.950 57.429 56.400 0.132 0.000 0.809 422 E CB -0.132 29.633 29.700 0.108 0.000 0.756 422 E HN 0.562 nan 8.360 nan 0.000 0.459 423 H N -0.280 118.871 119.070 0.135 0.000 2.363 423 H HA -0.129 4.426 4.556 -0.001 0.000 0.301 423 H C 1.648 177.088 175.328 0.187 0.000 1.074 423 H CA 1.839 57.968 56.048 0.136 0.000 1.354 423 H CB -0.384 29.447 29.762 0.115 0.000 1.397 423 H HN 0.316 nan 8.280 nan 0.000 0.516 424 W N 2.482 123.786 121.300 0.007 0.000 2.311 424 W HA -0.246 4.413 4.660 -0.001 0.000 0.326 424 W C 2.247 178.719 176.519 -0.078 0.000 1.239 424 W CA 2.186 59.499 57.345 -0.053 0.000 1.258 424 W CB -0.858 28.595 29.460 -0.012 0.000 1.165 424 W HN 0.290 nan 8.180 nan 0.000 0.466 425 K N 0.464 121.068 120.400 0.341 0.000 2.228 425 K HA -0.260 4.059 4.320 -0.001 0.000 0.205 425 K C 2.379 179.044 176.600 0.109 0.000 1.045 425 K CA 1.873 58.263 56.287 0.171 0.000 0.931 425 K CB -0.395 32.148 32.500 0.071 0.000 0.727 425 K HN 0.105 nan 8.250 nan 0.000 0.458 426 R N -0.465 120.072 120.500 0.061 0.000 2.173 426 R HA 0.013 4.353 4.340 -0.001 0.000 0.208 426 R C 1.659 177.943 176.300 -0.027 0.000 1.035 426 R CA 0.925 57.032 56.100 0.011 0.000 1.004 426 R CB 0.034 30.338 30.300 0.007 0.000 0.917 426 R HN 0.276 nan 8.270 nan 0.000 0.462 427 C N -0.156 119.087 119.300 -0.095 0.000 2.563 427 C HA 0.081 4.541 4.460 -0.001 0.000 0.268 427 C C 2.207 177.190 174.990 -0.013 0.000 1.365 427 C CA 0.847 59.806 59.018 -0.098 0.000 1.754 427 C CB -0.150 27.439 27.740 -0.252 0.000 1.932 427 C HN 0.603 nan 8.230 nan 0.000 0.536 428 T N -2.768 111.817 114.554 0.052 0.000 3.069 428 T HA 0.360 4.710 4.350 -0.001 0.000 0.252 428 T C 1.090 175.839 174.700 0.082 0.000 1.053 428 T CA 0.934 63.088 62.100 0.089 0.000 0.964 428 T CB 0.305 69.292 68.868 0.199 0.000 1.005 428 T HN 0.466 nan 8.240 nan 0.000 0.532 429 G N 2.331 111.172 108.800 0.068 0.000 2.474 429 G HA2 0.361 4.320 3.960 -0.001 0.000 0.205 429 G HA3 0.361 4.320 3.960 -0.001 0.000 0.205 429 G C -1.293 173.636 174.900 0.048 0.000 1.934 429 G CA -0.082 45.052 45.100 0.056 0.000 0.713 429 G HN 0.240 nan 8.290 nan 0.000 0.773 430 P HA -0.034 nan 4.420 nan 0.000 0.218 430 P C 2.046 179.358 177.300 0.020 0.000 1.149 430 P CA 0.723 63.837 63.100 0.024 0.000 0.817 430 P CB 0.166 31.875 31.700 0.016 0.000 0.785 431 L N 0.778 122.023 121.223 0.037 0.000 2.046 431 L HA 0.020 4.359 4.340 -0.001 0.000 0.208 431 L C -0.677 176.266 176.870 0.122 0.000 1.077 431 L CA 2.395 57.262 54.840 0.046 0.000 0.747 431 L CB -2.198 39.921 42.059 0.100 0.000 0.896 431 L HN -0.014 nan 8.230 nan 0.000 0.432 432 P HA -0.144 nan 4.420 nan 0.000 0.216 432 P C 1.372 178.777 177.300 0.176 0.000 1.153 432 P CA 1.525 64.765 63.100 0.234 0.000 0.844 432 P CB -0.014 31.776 31.700 0.150 0.000 0.787 433 K N -0.300 120.157 120.400 0.095 0.000 2.160 433 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 433 K C 1.938 178.564 176.600 0.043 0.000 1.047 433 K CA 1.212 57.536 56.287 0.062 0.000 0.930 433 K CB -0.348 32.173 32.500 0.034 0.000 0.720 433 K HN 0.192 nan 8.250 nan 0.000 0.450 434 E N 0.489 120.687 120.200 -0.003 0.000 2.007 434 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 434 E C 2.049 178.628 176.600 -0.035 0.000 0.999 434 E CA 1.515 57.862 56.400 -0.089 0.000 0.811 434 E CB -0.626 28.928 29.700 -0.244 0.000 0.762 434 E HN 0.457 nan 8.360 nan 0.000 0.450 435 Y N 1.260 121.603 120.300 0.073 0.000 2.446 435 Y HA -0.206 4.343 4.550 -0.001 0.000 0.287 435 Y C 2.685 178.652 175.900 0.112 0.000 1.159 435 Y CA 1.139 59.318 58.100 0.131 0.000 1.297 435 Y CB -0.078 38.517 38.460 0.225 0.000 0.974 435 Y HN 0.187 nan 8.280 nan 0.000 0.557 436 Q N 0.328 120.258 119.800 0.217 0.000 2.123 436 Q HA -0.132 4.208 4.340 -0.001 0.000 0.196 436 Q C 1.915 177.963 176.000 0.080 0.000 0.958 436 Q CA 0.944 56.831 55.803 0.141 0.000 0.841 436 Q CB 0.126 28.928 28.738 0.107 0.000 0.915 436 Q HN 0.396 nan 8.270 nan 0.000 0.455 437 K N 0.162 120.588 120.400 0.043 0.000 2.097 437 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 437 K C 1.992 178.582 176.600 -0.016 0.000 1.050 437 K CA 1.124 57.414 56.287 0.005 0.000 0.938 437 K CB -0.008 32.482 32.500 -0.017 0.000 0.718 437 K HN 0.224 nan 8.250 nan 0.000 0.442 438 I N 0.582 121.131 120.570 -0.035 0.000 2.090 438 I HA -0.217 3.953 4.170 -0.001 0.000 0.236 438 I C 2.536 178.611 176.117 -0.070 0.000 1.064 438 I CA 1.585 62.820 61.300 -0.109 0.000 1.324 438 I CB -0.933 36.922 38.000 -0.241 0.000 1.044 438 I HN 0.298 nan 8.210 nan 0.000 0.399 439 G N 1.034 109.846 108.800 0.020 0.000 2.507 439 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.221 439 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.221 439 G C 1.732 176.668 174.900 0.059 0.000 1.119 439 G CA 0.820 45.986 45.100 0.109 0.000 0.751 439 G HN 0.232 nan 8.290 nan 0.000 0.574 440 K N 0.587 121.007 120.400 0.034 0.000 2.098 440 K HA 0.230 4.549 4.320 -0.001 0.000 0.203 440 K C 2.922 179.514 176.600 -0.013 0.000 1.051 440 K CA 0.925 57.221 56.287 0.015 0.000 0.957 440 K CB -0.750 31.759 32.500 0.014 0.000 0.738 440 K HN 0.236 nan 8.250 nan 0.000 0.447 441 A N 2.008 124.812 122.820 -0.027 0.000 1.883 441 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 441 A C 2.357 179.905 177.584 -0.061 0.000 1.186 441 A CA 1.376 53.385 52.037 -0.047 0.000 0.624 441 A CB -0.776 18.190 19.000 -0.055 0.000 0.822 441 A HN 0.160 nan 8.150 nan 0.000 0.444 442 L N -0.963 120.231 121.223 -0.047 0.000 1.994 442 L HA -0.275 4.065 4.340 -0.001 0.000 0.208 442 L C 2.952 179.790 176.870 -0.052 0.000 1.071 442 L CA 1.844 56.660 54.840 -0.041 0.000 0.745 442 L CB -0.720 41.346 42.059 0.012 0.000 0.892 442 L HN 0.493 nan 8.230 nan 0.000 0.431 443 Q N -0.478 119.309 119.800 -0.021 0.000 2.181 443 Q HA -0.203 4.137 4.340 -0.001 0.000 0.205 443 Q C 2.412 178.376 176.000 -0.059 0.000 0.980 443 Q CA 1.839 57.627 55.803 -0.024 0.000 0.862 443 Q CB -0.178 28.562 28.738 0.003 0.000 0.905 443 Q HN 0.635 nan 8.270 nan 0.000 0.429 444 S N 0.568 116.226 115.700 -0.069 0.000 2.371 444 S HA -0.136 4.334 4.470 -0.001 0.000 0.224 444 S C 1.925 176.436 174.600 -0.149 0.000 1.029 444 S CA 0.693 58.845 58.200 -0.081 0.000 0.978 444 S CB -0.346 62.817 63.200 -0.062 0.000 0.833 444 S HN 0.295 nan 8.310 nan 0.000 0.466 445 L N 2.316 123.408 121.223 -0.219 0.000 2.012 445 L HA 0.080 4.420 4.340 -0.001 0.000 0.210 445 L C 2.797 179.264 176.870 -0.673 0.000 1.073 445 L CA 1.921 56.496 54.840 -0.442 0.000 0.748 445 L CB -1.279 40.512 42.059 -0.446 0.000 0.891 445 L HN 0.403 nan 8.230 nan 0.000 0.431 446 A N -1.772 120.798 122.820 -0.417 0.000 1.908 446 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 446 A C 2.281 179.790 177.584 -0.126 0.000 1.181 446 A CA 2.387 54.276 52.037 -0.247 0.000 0.627 446 A CB -1.262 17.700 19.000 -0.063 0.000 0.818 446 A HN 0.523 nan 8.150 nan 0.000 0.445 447 T N -0.368 114.121 114.554 -0.109 0.000 2.759 447 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 447 T C 1.845 176.531 174.700 -0.024 0.000 1.042 447 T CA 1.615 63.689 62.100 -0.043 0.000 1.140 447 T CB -0.378 68.467 68.868 -0.039 0.000 0.864 447 T HN 0.190 nan 8.240 nan 0.000 0.455 448 V N 0.651 120.514 119.914 -0.084 0.000 2.358 448 V HA -0.080 4.040 4.120 -0.001 0.000 0.246 448 V C 2.052 178.242 176.094 0.161 0.000 1.047 448 V CA 1.497 63.796 62.300 -0.003 0.000 1.035 448 V CB -0.795 30.998 31.823 -0.049 0.000 0.658 448 V HN 0.546 nan 8.190 nan 0.000 0.452 449 F N 1.326 121.292 119.950 0.026 0.000 2.102 449 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 449 F C 2.838 178.662 175.800 0.041 0.000 1.105 449 F CA 1.209 59.228 58.000 0.032 0.000 1.239 449 F CB -0.541 38.481 39.000 0.037 0.000 0.991 449 F HN 0.345 nan 8.300 nan 0.000 0.474 450 S N -0.182 115.656 115.700 0.230 0.000 2.465 450 S HA -0.201 4.268 4.470 -0.001 0.000 0.241 450 S C 1.738 176.403 174.600 0.108 0.000 1.000 450 S CA 1.276 59.559 58.200 0.140 0.000 0.964 450 S CB -0.764 62.489 63.200 0.089 0.000 0.763 450 S HN 0.413 nan 8.310 nan 0.000 0.512 451 S N 1.337 117.102 115.700 0.108 0.000 2.548 451 S HA 0.044 4.514 4.470 -0.001 0.000 0.215 451 S C 1.889 176.544 174.600 0.091 0.000 0.976 451 S CA 0.565 58.814 58.200 0.082 0.000 0.908 451 S CB -0.519 62.719 63.200 0.064 0.000 0.781 451 S HN 0.765 nan 8.310 nan 0.000 0.519 452 S N 2.179 117.951 115.700 0.121 0.000 2.368 452 S HA 0.045 4.514 4.470 -0.001 0.000 0.226 452 S C 1.891 176.555 174.600 0.107 0.000 1.044 452 S CA 1.455 59.722 58.200 0.112 0.000 1.062 452 S CB -1.757 61.513 63.200 0.116 0.000 0.931 452 S HN 1.857 nan 8.310 nan 0.000 0.440 453 G N 0.117 108.985 108.800 0.114 0.000 2.204 453 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 453 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 453 G C -0.322 174.653 174.900 0.126 0.000 1.062 453 G CA 0.204 45.359 45.100 0.091 0.000 0.798 453 G HN 0.950 nan 8.290 nan 0.000 0.496 454 Y N 1.828 122.132 120.300 0.006 0.000 2.326 454 Y HA 0.588 5.137 4.550 -0.001 0.000 0.337 454 Y C 0.640 176.537 175.900 -0.004 0.000 1.023 454 Y CA -1.257 56.840 58.100 -0.005 0.000 1.143 454 Y CB 0.889 39.337 38.460 -0.020 0.000 1.183 454 Y HN 0.350 nan 8.280 nan 0.000 0.485 455 Q N 3.882 123.364 119.800 -0.530 0.000 2.395 455 Q HA 0.273 4.612 4.340 -0.001 0.000 0.271 455 Q C 0.836 176.339 176.000 -0.827 0.000 1.026 455 Q CA 0.937 56.440 55.803 -0.499 0.000 0.900 455 Q CB 0.586 29.104 28.738 -0.366 0.000 1.266 455 Q HN 1.117 nan 8.270 nan 0.000 0.430 456 G N 1.444 110.006 108.800 -0.397 0.000 2.204 456 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.244 456 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.244 456 G C -0.362 174.495 174.900 -0.071 0.000 1.062 456 G CA 0.444 45.383 45.100 -0.269 0.000 0.798 456 G HN 0.717 nan 8.290 nan 0.000 0.496 457 E N -2.438 117.754 120.200 -0.014 0.000 2.388 457 E HA 0.778 5.128 4.350 -0.001 0.000 0.280 457 E C 0.244 176.871 176.600 0.045 0.000 1.019 457 E CA -0.338 56.106 56.400 0.073 0.000 0.806 457 E CB 1.195 31.001 29.700 0.177 0.000 1.246 457 E HN 0.571 nan 8.360 nan 0.000 0.443 458 T N -0.910 113.673 114.554 0.048 0.000 3.704 458 T HA -0.068 4.282 4.350 -0.001 0.000 0.314 458 T C 0.855 175.571 174.700 0.026 0.000 0.871 458 T CA 0.222 62.344 62.100 0.036 0.000 1.055 458 T CB -0.921 67.956 68.868 0.015 0.000 1.091 458 T HN 0.415 nan 8.240 nan 0.000 0.619 459 D N 1.177 121.588 120.400 0.018 0.000 2.178 459 D HA 0.063 4.702 4.640 -0.001 0.000 0.202 459 D C 1.846 178.134 176.300 -0.020 0.000 0.974 459 D CA 0.942 54.938 54.000 -0.006 0.000 0.841 459 D CB -0.121 40.677 40.800 -0.002 0.000 0.953 459 D HN 0.274 nan 8.370 nan 0.000 0.478 460 L N 0.722 121.963 121.223 0.029 0.000 2.023 460 L HA -0.051 4.288 4.340 -0.001 0.000 0.205 460 L C 1.599 178.509 176.870 0.068 0.000 1.073 460 L CA 1.556 56.431 54.840 0.058 0.000 0.745 460 L CB -0.801 41.340 42.059 0.137 0.000 0.900 460 L HN 0.010 nan 8.230 nan 0.000 0.435 461 N N 0.142 118.913 118.700 0.118 0.000 2.334 461 N HA -0.207 4.532 4.740 -0.001 0.000 0.187 461 N C 1.208 176.738 175.510 0.035 0.000 1.016 461 N CA 1.555 54.678 53.050 0.122 0.000 0.879 461 N CB -0.431 38.135 38.487 0.132 0.000 0.965 461 N HN 0.529 nan 8.380 nan 0.000 0.438 462 D N 0.963 121.352 120.400 -0.017 0.000 2.120 462 D HA 0.042 4.682 4.640 -0.001 0.000 0.202 462 D C 1.975 178.197 176.300 -0.131 0.000 0.972 462 D CA 0.763 54.728 54.000 -0.057 0.000 0.837 462 D CB -0.231 40.531 40.800 -0.063 0.000 0.989 462 D HN 0.170 nan 8.370 nan 0.000 0.469 463 A N 1.172 123.827 122.820 -0.275 0.000 1.908 463 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 463 A C 2.361 179.735 177.584 -0.349 0.000 1.181 463 A CA 1.019 52.670 52.037 -0.644 0.000 0.627 463 A CB -0.772 17.349 19.000 -1.465 0.000 0.818 463 A HN 0.166 nan 8.150 nan 0.000 0.445 464 I N -0.819 119.729 120.570 -0.037 0.000 2.058 464 I HA -0.257 3.912 4.170 -0.001 0.000 0.235 464 I C 2.640 178.826 176.117 0.115 0.000 1.053 464 I CA 1.931 63.354 61.300 0.205 0.000 1.313 464 I CB -0.987 37.126 38.000 0.188 0.000 1.039 464 I HN 0.247 nan 8.210 nan 0.000 0.396 465 T N 0.387 114.969 114.554 0.047 0.000 2.714 465 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 465 T C 1.759 176.484 174.700 0.042 0.000 1.036 465 T CA 1.491 63.610 62.100 0.032 0.000 1.148 465 T CB -0.253 68.621 68.868 0.010 0.000 0.856 465 T HN 0.305 nan 8.240 nan 0.000 0.462 466 E N 0.764 120.978 120.200 0.024 0.000 2.107 466 E HA 0.067 4.417 4.350 -0.001 0.000 0.191 466 E C 2.566 179.218 176.600 0.086 0.000 0.982 466 E CA 0.951 57.367 56.400 0.027 0.000 0.809 466 E CB -0.556 29.131 29.700 -0.021 0.000 0.756 466 E HN 0.536 nan 8.360 nan 0.000 0.459 467 A N 1.228 124.143 122.820 0.157 0.000 1.908 467 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 467 A C 2.476 180.228 177.584 0.280 0.000 1.181 467 A CA 2.023 54.218 52.037 0.262 0.000 0.627 467 A CB -1.134 18.103 19.000 0.395 0.000 0.818 467 A HN 0.335 nan 8.150 nan 0.000 0.445 468 G N -0.235 108.688 108.800 0.206 0.000 2.433 468 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 468 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 468 G C 1.660 176.662 174.900 0.170 0.000 1.186 468 G CA 1.116 46.328 45.100 0.185 0.000 0.779 468 G HN 0.589 nan 8.290 nan 0.000 0.543 469 K N -0.114 120.350 120.400 0.107 0.000 2.147 469 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 469 K C 2.688 179.324 176.600 0.060 0.000 1.049 469 K CA 1.510 57.840 56.287 0.072 0.000 0.936 469 K CB -0.299 32.226 32.500 0.042 0.000 0.722 469 K HN 0.207 nan 8.250 nan 0.000 0.446 470 T N 0.287 114.874 114.554 0.055 0.000 2.821 470 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 470 T C 1.489 176.135 174.700 -0.090 0.000 1.046 470 T CA 1.149 63.231 62.100 -0.029 0.000 1.139 470 T CB -0.256 68.579 68.868 -0.056 0.000 0.871 470 T HN 0.227 nan 8.240 nan 0.000 0.454 471 Y N 1.370 121.685 120.300 0.025 0.000 2.263 471 Y HA -0.023 4.526 4.550 -0.001 0.000 0.292 471 Y C 2.535 178.453 175.900 0.030 0.000 1.130 471 Y CA 0.951 59.068 58.100 0.028 0.000 1.179 471 Y CB -0.044 38.469 38.460 0.089 0.000 0.998 471 Y HN 0.269 nan 8.280 nan 0.000 0.532 472 E N 0.028 120.334 120.200 0.176 0.000 2.118 472 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 472 E C 1.814 178.450 176.600 0.061 0.000 0.992 472 E CA 1.505 57.977 56.400 0.120 0.000 0.804 472 E CB -0.065 29.688 29.700 0.090 0.000 0.741 472 E HN 0.609 nan 8.360 nan 0.000 0.458 473 E N 0.228 120.437 120.200 0.016 0.000 2.152 473 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 473 E C 2.020 178.593 176.600 -0.045 0.000 0.983 473 E CA 0.616 57.008 56.400 -0.014 0.000 0.818 473 E CB 0.017 29.698 29.700 -0.033 0.000 0.758 473 E HN 0.332 nan 8.360 nan 0.000 0.467 474 I N 1.118 121.622 120.570 -0.109 0.000 2.546 474 I HA -0.175 3.995 4.170 -0.001 0.000 0.255 474 I C 2.483 178.520 176.117 -0.133 0.000 1.163 474 I CA 0.490 61.666 61.300 -0.206 0.000 1.457 474 I CB -0.270 37.459 38.000 -0.451 0.000 1.092 474 I HN 0.064 nan 8.210 nan 0.000 0.434 475 A N 0.514 123.332 122.820 -0.004 0.000 1.898 475 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 475 A C 2.522 180.156 177.584 0.083 0.000 1.181 475 A CA 2.074 54.183 52.037 0.120 0.000 0.620 475 A CB -0.612 18.494 19.000 0.176 0.000 0.819 475 A HN 0.356 nan 8.150 nan 0.000 0.442 476 S N -0.448 115.281 115.700 0.049 0.000 2.345 476 S HA -0.122 4.347 4.470 -0.001 0.000 0.220 476 S C 1.869 176.487 174.600 0.029 0.000 1.031 476 S CA 1.386 59.607 58.200 0.036 0.000 0.996 476 S CB -0.521 62.693 63.200 0.024 0.000 0.882 476 S HN 0.410 nan 8.310 nan 0.000 0.445 477 L N 1.675 122.917 121.223 0.032 0.000 2.043 477 L HA -0.137 4.202 4.340 -0.001 0.000 0.212 477 L C 2.247 179.176 176.870 0.099 0.000 1.075 477 L CA 1.458 56.340 54.840 0.071 0.000 0.752 477 L CB -0.570 41.547 42.059 0.097 0.000 0.891 477 L HN 0.131 nan 8.230 nan 0.000 0.432 478 V N -0.624 119.366 119.914 0.127 0.000 2.244 478 V HA -0.282 3.838 4.120 -0.001 0.000 0.244 478 V C 2.554 178.637 176.094 -0.018 0.000 1.042 478 V CA 1.703 64.081 62.300 0.131 0.000 1.006 478 V CB -1.121 30.829 31.823 0.212 0.000 0.641 478 V HN 0.560 nan 8.190 nan 0.000 0.446 479 A N -1.080 121.754 122.820 0.023 0.000 2.225 479 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 479 A C 2.040 179.597 177.584 -0.044 0.000 1.164 479 A CA 1.628 53.666 52.037 0.001 0.000 0.710 479 A CB -0.383 18.643 19.000 0.043 0.000 0.780 479 A HN 0.636 nan 8.150 nan 0.000 0.473 480 E N -1.273 118.881 120.200 -0.076 0.000 2.624 480 E HA 0.073 4.423 4.350 -0.001 0.000 0.210 480 E C 1.123 177.610 176.600 -0.187 0.000 0.997 480 E CA -0.182 56.160 56.400 -0.096 0.000 0.999 480 E CB 0.044 29.715 29.700 -0.050 0.000 1.040 480 E HN 0.496 nan 8.360 nan 0.000 0.469 481 Q N -0.070 119.545 119.800 -0.307 0.000 2.165 481 Q HA 0.056 4.395 4.340 -0.001 0.000 0.197 481 Q C -1.056 174.673 176.000 -0.452 0.000 0.952 481 Q CA 0.552 56.085 55.803 -0.451 0.000 0.848 481 Q CB -0.614 27.615 28.738 -0.849 0.000 0.931 481 Q HN 0.291 nan 8.270 nan 0.000 0.470 482 P HA -0.175 nan 4.420 nan 0.000 0.218 482 P C 0.572 177.456 177.300 -0.694 0.000 1.146 482 P CA 1.510 64.116 63.100 -0.823 0.000 0.820 482 P CB -0.070 30.706 31.700 -1.539 0.000 0.778 483 K N -0.666 119.471 120.400 -0.438 0.000 2.504 483 K HA -0.051 4.268 4.320 -0.001 0.000 0.195 483 K C 1.406 177.843 176.600 -0.271 0.000 1.036 483 K CA 0.850 56.971 56.287 -0.277 0.000 0.984 483 K CB -0.075 32.332 32.500 -0.156 0.000 0.788 483 K HN 0.259 nan 8.250 nan 0.000 0.488 484 K N -0.090 120.189 120.400 -0.202 0.000 2.380 484 K HA -0.007 4.312 4.320 -0.001 0.000 0.198 484 K C 0.230 176.928 176.600 0.165 0.000 1.070 484 K CA 0.729 57.005 56.287 -0.019 0.000 1.040 484 K CB 0.678 33.152 32.500 -0.044 0.000 0.903 484 K HN 0.156 nan 8.250 nan 0.000 0.549 485 D N -0.897 119.547 120.400 0.075 0.000 2.548 485 D HA -0.095 4.545 4.640 -0.001 0.000 0.223 485 D C 1.455 177.941 176.300 0.309 0.000 1.346 485 D CA -0.439 53.752 54.000 0.318 0.000 1.318 485 D CB -0.595 40.315 40.800 0.184 0.000 1.669 485 D HN -0.101 nan 8.370 nan 0.000 0.416 486 L N 1.271 122.570 121.223 0.127 0.000 2.051 486 L HA -0.193 4.146 4.340 -0.001 0.000 0.214 486 L C 2.298 179.144 176.870 -0.041 0.000 1.076 486 L CA 2.087 56.910 54.840 -0.028 0.000 0.758 486 L CB -0.967 40.929 42.059 -0.273 0.000 0.890 486 L HN 0.370 nan 8.230 nan 0.000 0.433 487 H N -1.024 117.900 119.070 -0.244 0.000 2.319 487 H HA -0.252 4.303 4.556 -0.001 0.000 0.297 487 H C 2.135 177.387 175.328 -0.127 0.000 1.097 487 H CA 2.663 58.645 56.048 -0.109 0.000 1.285 487 H CB -0.313 29.241 29.762 -0.348 0.000 1.368 487 H HN 0.409 nan 8.280 nan 0.000 0.495 488 F N 0.346 120.394 119.950 0.162 0.000 2.146 488 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 488 F C 2.738 178.537 175.800 -0.001 0.000 1.096 488 F CA 0.722 58.778 58.000 0.093 0.000 1.275 488 F CB -0.856 38.234 39.000 0.150 0.000 1.008 488 F HN 0.157 nan 8.300 nan 0.000 0.480 489 L N -0.430 120.887 121.223 0.157 0.000 2.046 489 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 489 L C 2.175 179.055 176.870 0.016 0.000 1.077 489 L CA 1.757 56.615 54.840 0.031 0.000 0.747 489 L CB -0.657 41.294 42.059 -0.180 0.000 0.896 489 L HN 0.037 nan 8.230 nan 0.000 0.432 490 M N -0.913 118.688 119.600 0.001 0.000 2.067 490 M HA -0.145 4.334 4.480 -0.001 0.000 0.260 490 M C 2.185 178.484 176.300 -0.002 0.000 1.069 490 M CA 1.436 56.745 55.300 0.016 0.000 1.117 490 M CB -1.249 31.385 32.600 0.056 0.000 1.334 490 M HN 0.241 nan 8.290 nan 0.000 0.407 491 E N -0.105 120.035 120.200 -0.099 0.000 2.070 491 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 491 E C 2.252 178.888 176.600 0.060 0.000 1.004 491 E CA 1.455 57.824 56.400 -0.051 0.000 0.805 491 E CB -1.035 28.591 29.700 -0.123 0.000 0.744 491 E HN 0.615 nan 8.360 nan 0.000 0.451 492 C N 1.853 121.191 119.300 0.063 0.000 2.413 492 C HA -0.113 4.347 4.460 -0.001 0.000 0.276 492 C C 2.273 177.347 174.990 0.139 0.000 1.248 492 C CA 0.954 60.010 59.018 0.062 0.000 1.742 492 C CB -1.063 26.642 27.740 -0.058 0.000 2.017 492 C HN 0.336 nan 8.230 nan 0.000 0.481 493 N N -0.264 118.524 118.700 0.147 0.000 2.188 493 N HA -0.119 4.621 4.740 -0.001 0.000 0.184 493 N C 1.533 177.158 175.510 0.191 0.000 1.018 493 N CA 1.693 54.876 53.050 0.222 0.000 0.858 493 N CB -0.830 37.766 38.487 0.182 0.000 0.989 493 N HN 0.780 nan 8.380 nan 0.000 0.426 494 H N 1.442 120.535 119.070 0.038 0.000 2.293 494 H HA -0.045 4.511 4.556 -0.001 0.000 0.300 494 H C 2.001 177.290 175.328 -0.065 0.000 1.082 494 H CA 2.072 58.114 56.048 -0.010 0.000 1.308 494 H CB -0.185 29.550 29.762 -0.045 0.000 1.375 494 H HN 0.274 nan 8.280 nan 0.000 0.495 495 E N -0.935 119.179 120.200 -0.144 0.000 2.114 495 E HA -0.283 4.066 4.350 -0.001 0.000 0.199 495 E C 1.721 177.853 176.600 -0.779 0.000 1.008 495 E CA 1.740 57.867 56.400 -0.454 0.000 0.810 495 E CB -0.269 29.224 29.700 -0.344 0.000 0.739 495 E HN 0.622 nan 8.360 nan 0.000 0.456 496 Y N 0.317 120.399 120.300 -0.364 0.000 2.314 496 Y HA -0.055 4.494 4.550 -0.001 0.000 0.293 496 Y C 2.340 178.234 175.900 -0.010 0.000 1.129 496 Y CA 1.350 59.366 58.100 -0.141 0.000 1.201 496 Y CB -0.018 38.562 38.460 0.199 0.000 0.999 496 Y HN -0.030 nan 8.280 nan 0.000 0.541 497 K N 0.098 120.535 120.400 0.061 0.000 2.147 497 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 497 K C 2.264 178.845 176.600 -0.031 0.000 1.049 497 K CA 1.265 57.579 56.287 0.046 0.000 0.936 497 K CB -0.488 32.020 32.500 0.013 0.000 0.722 497 K HN 0.389 nan 8.250 nan 0.000 0.446 498 G N 0.506 109.172 108.800 -0.223 0.000 2.414 498 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.215 498 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.215 498 G C 1.343 176.258 174.900 0.026 0.000 1.188 498 G CA 0.641 45.624 45.100 -0.194 0.000 0.783 498 G HN 0.314 nan 8.290 nan 0.000 0.537 499 F N 0.596 120.573 119.950 0.046 0.000 2.126 499 F HA -0.058 4.469 4.527 -0.001 0.000 0.299 499 F C 2.665 178.557 175.800 0.154 0.000 1.096 499 F CA 0.283 58.336 58.000 0.088 0.000 1.255 499 F CB -0.244 38.905 39.000 0.248 0.000 0.997 499 F HN 0.041 nan 8.300 nan 0.000 0.479 500 L N -0.091 121.405 121.223 0.456 0.000 2.046 500 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 500 L C 2.817 179.871 176.870 0.307 0.000 1.077 500 L CA 1.323 56.431 54.840 0.446 0.000 0.747 500 L CB -1.448 40.797 42.059 0.309 0.000 0.896 500 L HN 0.207 nan 8.230 nan 0.000 0.432 501 G N -0.880 108.023 108.800 0.172 0.000 2.516 501 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.221 501 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.221 501 G C 1.454 176.401 174.900 0.078 0.000 1.107 501 G CA 0.949 46.114 45.100 0.108 0.000 0.747 501 G HN 0.453 nan 8.290 nan 0.000 0.567 502 C N -0.364 118.953 119.300 0.029 0.000 2.495 502 C HA 0.229 4.688 4.460 -0.001 0.000 0.275 502 C C 2.320 177.189 174.990 -0.201 0.000 1.392 502 C CA -0.255 58.696 59.018 -0.111 0.000 1.766 502 C CB -1.187 26.417 27.740 -0.226 0.000 1.933 502 C HN 0.445 nan 8.230 nan 0.000 0.519 503 F N 1.533 121.487 119.950 0.006 0.000 2.293 503 F HA -0.021 4.506 4.527 -0.001 0.000 0.300 503 F C -0.128 175.667 175.800 -0.009 0.000 1.086 503 F CA 1.169 59.156 58.000 -0.021 0.000 1.375 503 F CB -1.942 37.033 39.000 -0.043 0.000 1.045 503 F HN 0.179 nan 8.300 nan 0.000 0.516 504 P HA -0.172 nan 4.420 nan 0.000 0.216 504 P C 1.022 178.360 177.300 0.064 0.000 1.153 504 P CA 1.786 64.942 63.100 0.094 0.000 0.858 504 P CB 0.035 31.779 31.700 0.073 0.000 0.789 505 D N -1.127 119.294 120.400 0.036 0.000 2.091 505 D HA -0.067 4.573 4.640 -0.001 0.000 0.199 505 D C 2.036 178.353 176.300 0.028 0.000 0.980 505 D CA 0.831 54.844 54.000 0.022 0.000 0.831 505 D CB -0.826 39.973 40.800 -0.002 0.000 0.987 505 D HN 0.127 nan 8.370 nan 0.000 0.460 506 I N 0.656 121.222 120.570 -0.008 0.000 2.185 506 I HA -0.291 3.878 4.170 -0.001 0.000 0.246 506 I C 2.164 178.297 176.117 0.027 0.000 1.088 506 I CA 1.184 62.478 61.300 -0.009 0.000 1.347 506 I CB -0.326 37.618 38.000 -0.093 0.000 1.041 506 I HN -0.000 nan 8.210 nan 0.000 0.415 507 I N 0.425 121.020 120.570 0.041 0.000 2.852 507 I HA -0.043 4.127 4.170 -0.001 0.000 0.264 507 I C 2.599 178.771 176.117 0.090 0.000 1.179 507 I CA 0.899 62.217 61.300 0.030 0.000 1.480 507 I CB -0.459 37.574 38.000 0.055 0.000 1.111 507 I HN 0.156 nan 8.210 nan 0.000 0.441 508 G N 0.290 109.141 108.800 0.085 0.000 2.448 508 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.219 508 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.219 508 G C 1.634 176.595 174.900 0.102 0.000 1.127 508 G CA 1.467 46.615 45.100 0.080 0.000 0.766 508 G HN 0.296 nan 8.290 nan 0.000 0.552 509 T N -0.341 114.302 114.554 0.147 0.000 2.896 509 T HA 0.018 4.367 4.350 -0.001 0.000 0.263 509 T C 1.961 176.774 174.700 0.189 0.000 1.050 509 T CA 0.771 62.971 62.100 0.168 0.000 1.140 509 T CB -0.293 68.708 68.868 0.220 0.000 0.877 509 T HN 0.466 nan 8.240 nan 0.000 0.457 510 H N 0.947 120.048 119.070 0.051 0.000 2.395 510 H HA 0.077 4.633 4.556 -0.001 0.000 0.299 510 H C 2.380 177.709 175.328 0.002 0.000 1.070 510 H CA 0.721 56.777 56.048 0.014 0.000 1.356 510 H CB 0.201 29.982 29.762 0.031 0.000 1.401 510 H HN 0.152 nan 8.280 nan 0.000 0.524 511 K N 0.486 120.976 120.400 0.151 0.000 2.063 511 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 511 K C 2.399 179.027 176.600 0.047 0.000 1.048 511 K CA 1.081 57.416 56.287 0.079 0.000 0.928 511 K CB -0.519 32.020 32.500 0.066 0.000 0.713 511 K HN 0.314 nan 8.250 nan 0.000 0.442 512 G N 0.949 109.778 108.800 0.049 0.000 2.408 512 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 512 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 512 G C 1.671 176.574 174.900 0.005 0.000 1.150 512 G CA 1.027 46.143 45.100 0.026 0.000 0.776 512 G HN 0.366 nan 8.290 nan 0.000 0.542 513 A N 0.872 123.686 122.820 -0.009 0.000 1.877 513 A HA 0.052 4.371 4.320 -0.001 0.000 0.216 513 A C 2.381 179.936 177.584 -0.049 0.000 1.186 513 A CA 1.265 53.270 52.037 -0.054 0.000 0.620 513 A CB -0.351 18.569 19.000 -0.133 0.000 0.822 513 A HN 0.369 nan 8.150 nan 0.000 0.443 514 I N -0.780 119.771 120.570 -0.032 0.000 2.394 514 I HA -0.215 3.954 4.170 -0.001 0.000 0.251 514 I C 2.528 178.637 176.117 -0.013 0.000 1.136 514 I CA 1.657 62.942 61.300 -0.024 0.000 1.425 514 I CB -0.293 37.704 38.000 -0.006 0.000 1.079 514 I HN 0.537 nan 8.210 nan 0.000 0.425 515 E N 1.320 121.518 120.200 -0.004 0.000 2.107 515 E HA -0.264 4.086 4.350 -0.001 0.000 0.191 515 E C 2.035 178.631 176.600 -0.006 0.000 0.982 515 E CA 1.018 57.417 56.400 -0.001 0.000 0.809 515 E CB 0.168 29.872 29.700 0.006 0.000 0.756 515 E HN 0.091 nan 8.360 nan 0.000 0.459 516 K N -0.071 120.323 120.400 -0.010 0.000 2.365 516 K HA -0.016 4.303 4.320 -0.001 0.000 0.199 516 K C 1.506 178.097 176.600 -0.015 0.000 1.045 516 K CA 0.536 56.816 56.287 -0.012 0.000 0.962 516 K CB 0.158 32.650 32.500 -0.014 0.000 0.759 516 K HN 0.023 nan 8.250 nan 0.000 0.469 517 V N 0.500 120.402 119.914 -0.020 0.000 3.406 517 V HA -0.027 4.093 4.120 -0.001 0.000 0.263 517 V C 1.601 177.687 176.094 -0.014 0.000 1.172 517 V CA 0.998 63.286 62.300 -0.021 0.000 1.140 517 V CB -0.213 31.592 31.823 -0.030 0.000 0.784 517 V HN 0.249 nan 8.190 nan 0.000 0.467 518 K N 0.252 120.646 120.400 -0.011 0.000 2.167 518 K HA -0.068 4.252 4.320 -0.001 0.000 0.203 518 K C 1.728 178.324 176.600 -0.006 0.000 1.052 518 K CA 0.971 57.253 56.287 -0.008 0.000 0.956 518 K CB 0.002 32.499 32.500 -0.006 0.000 0.735 518 K HN 0.540 nan 8.250 nan 0.000 0.451 519 E N 0.909 121.105 120.200 -0.006 0.000 2.511 519 E HA -0.090 4.259 4.350 -0.001 0.000 0.196 519 E C 1.758 178.355 176.600 -0.005 0.000 1.066 519 E CA 0.568 56.965 56.400 -0.005 0.000 0.871 519 E CB 0.068 29.766 29.700 -0.004 0.000 0.863 519 E HN 0.281 nan 8.360 nan 0.000 0.520 520 S N 2.077 117.773 115.700 -0.007 0.000 2.392 520 S HA -0.295 4.175 4.470 -0.001 0.000 0.225 520 S C 1.620 176.217 174.600 -0.005 0.000 1.041 520 S CA 1.508 59.704 58.200 -0.007 0.000 1.100 520 S CB -0.536 62.660 63.200 -0.008 0.000 1.029 520 S HN 0.152 nan 8.310 nan 0.000 0.424 521 D N 1.623 122.021 120.400 -0.004 0.000 2.126 521 D HA -0.159 4.481 4.640 -0.001 0.000 0.190 521 D C 2.012 178.310 176.300 -0.003 0.000 1.001 521 D CA 1.479 55.477 54.000 -0.003 0.000 0.841 521 D CB -0.410 40.388 40.800 -0.003 0.000 0.949 521 D HN 0.332 nan 8.370 nan 0.000 0.446 522 K N 0.811 121.210 120.400 -0.003 0.000 2.113 522 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 522 K C 2.209 178.808 176.600 -0.002 0.000 1.047 522 K CA 0.614 56.900 56.287 -0.002 0.000 0.928 522 K CB -0.588 31.911 32.500 -0.002 0.000 0.716 522 K HN 0.151 nan 8.250 nan 0.000 0.446 523 L N 0.677 121.899 121.223 -0.003 0.000 1.993 523 L HA -0.121 4.218 4.340 -0.001 0.000 0.206 523 L C 2.300 179.169 176.870 -0.002 0.000 1.074 523 L CA 1.384 56.222 54.840 -0.002 0.000 0.746 523 L CB -0.844 41.213 42.059 -0.003 0.000 0.896 523 L HN -0.088 nan 8.230 nan 0.000 0.435 524 V N 0.560 120.472 119.914 -0.002 0.000 2.439 524 V HA -0.375 3.744 4.120 -0.001 0.000 0.253 524 V C 2.753 178.846 176.094 -0.001 0.000 1.074 524 V CA 1.843 64.142 62.300 -0.002 0.000 1.076 524 V CB -1.591 30.231 31.823 -0.002 0.000 0.664 524 V HN 0.644 nan 8.190 nan 0.000 0.461 525 A N 0.381 123.200 122.820 -0.001 0.000 1.930 525 A HA -0.126 4.193 4.320 -0.001 0.000 0.215 525 A C 2.272 179.855 177.584 -0.001 0.000 1.176 525 A CA 1.727 53.763 52.037 -0.001 0.000 0.632 525 A CB -0.723 18.277 19.000 -0.001 0.000 0.819 525 A HN 0.625 nan 8.150 nan 0.000 0.445 526 T N -3.319 111.235 114.554 -0.001 0.000 3.284 526 T HA 0.195 4.544 4.350 -0.001 0.000 0.252 526 T C 0.600 175.299 174.700 -0.001 0.000 1.144 526 T CA 0.773 62.873 62.100 -0.001 0.000 1.021 526 T CB -0.600 68.267 68.868 -0.001 0.000 0.984 526 T HN 0.473 nan 8.240 nan 0.000 0.545 527 S N 0.156 115.855 115.700 -0.001 0.000 3.473 527 S HA -0.181 4.289 4.470 -0.001 0.000 0.339 527 S C 1.168 175.767 174.600 -0.001 0.000 1.148 527 S CA 1.104 59.304 58.200 -0.001 0.000 0.969 527 S CB -1.270 61.929 63.200 -0.001 0.000 0.936 527 S HN 0.590 nan 8.310 nan 0.000 0.530 528 K N 0.532 120.931 120.400 -0.001 0.000 2.098 528 K HA 0.305 4.624 4.320 -0.001 0.000 0.203 528 K C 1.096 177.695 176.600 -0.002 0.000 1.051 528 K CA 1.442 57.728 56.287 -0.001 0.000 0.957 528 K CB 0.155 32.654 32.500 -0.002 0.000 0.738 528 K HN 0.832 nan 8.250 nan 0.000 0.447 529 I N -3.773 116.796 120.570 -0.002 0.000 3.457 529 I HA 0.477 4.646 4.170 -0.001 0.000 0.307 529 I C -0.243 175.873 176.117 -0.002 0.000 1.138 529 I CA -1.196 60.103 61.300 -0.002 0.000 0.974 529 I CB 1.994 39.992 38.000 -0.003 0.000 1.324 529 I HN -0.104 nan 8.210 nan 0.000 0.485 530 T N -0.677 113.876 114.554 -0.001 0.000 2.950 530 T HA 0.376 4.725 4.350 -0.001 0.000 0.288 530 T C 0.653 175.353 174.700 -0.001 0.000 1.035 530 T CA -0.667 61.432 62.100 -0.001 0.000 1.028 530 T CB 1.770 70.637 68.868 -0.001 0.000 1.109 530 T HN 0.703 nan 8.240 nan 0.000 0.514 531 L N 0.795 122.018 121.223 -0.001 0.000 2.081 531 L HA -0.079 4.261 4.340 -0.001 0.000 0.212 531 L C 2.813 179.682 176.870 -0.000 0.000 1.080 531 L CA 1.789 56.628 54.840 -0.001 0.000 0.754 531 L CB -0.715 41.344 42.059 -0.000 0.000 0.893 531 L HN 0.750 nan 8.230 nan 0.000 0.433 532 Q N -0.638 119.162 119.800 0.000 0.000 2.079 532 Q HA -0.192 4.147 4.340 -0.001 0.000 0.200 532 Q C 1.878 177.878 176.000 -0.000 0.000 0.974 532 Q CA 1.718 57.521 55.803 0.001 0.000 0.840 532 Q CB -0.169 28.569 28.738 0.001 0.000 0.898 532 Q HN 0.589 nan 8.270 nan 0.000 0.430 533 D N 0.262 120.661 120.400 -0.001 0.000 2.117 533 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 533 D C 1.764 178.061 176.300 -0.003 0.000 0.987 533 D CA 0.830 54.828 54.000 -0.002 0.000 0.829 533 D CB 0.015 40.813 40.800 -0.002 0.000 0.961 533 D HN 0.080 nan 8.370 nan 0.000 0.460 534 K N 1.173 121.571 120.400 -0.003 0.000 2.002 534 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 534 K C 1.927 178.525 176.600 -0.004 0.000 1.048 534 K CA 1.227 57.511 56.287 -0.005 0.000 0.930 534 K CB -0.278 32.220 32.500 -0.004 0.000 0.714 534 K HN 0.213 nan 8.250 nan 0.000 0.438 535 Q N 0.193 119.992 119.800 -0.002 0.000 2.291 535 Q HA -0.108 4.231 4.340 -0.001 0.000 0.206 535 Q C 1.824 177.824 176.000 -0.000 0.000 0.976 535 Q CA 0.977 56.780 55.803 -0.000 0.000 0.875 535 Q CB -0.066 28.673 28.738 0.002 0.000 0.927 535 Q HN 0.327 nan 8.270 nan 0.000 0.450 536 N N 0.519 119.218 118.700 -0.002 0.000 2.109 536 N HA -0.053 4.686 4.740 -0.001 0.000 0.188 536 N C 1.718 177.223 175.510 -0.008 0.000 1.034 536 N CA 1.070 54.119 53.050 -0.002 0.000 0.846 536 N CB -0.143 38.344 38.487 -0.001 0.000 1.010 536 N HN 0.260 nan 8.380 nan 0.000 0.425 537 M N 0.494 120.087 119.600 -0.012 0.000 2.143 537 M HA -0.180 4.300 4.480 -0.001 0.000 0.258 537 M C 2.017 178.301 176.300 -0.027 0.000 1.071 537 M CA 1.261 56.548 55.300 -0.021 0.000 1.088 537 M CB -0.225 32.363 32.600 -0.020 0.000 1.360 537 M HN -0.055 nan 8.290 nan 0.000 0.404 538 V N 0.987 120.891 119.914 -0.016 0.000 2.239 538 V HA -0.258 3.861 4.120 -0.001 0.000 0.242 538 V C 2.224 178.314 176.094 -0.005 0.000 1.038 538 V CA 2.195 64.486 62.300 -0.014 0.000 1.002 538 V CB -0.895 30.925 31.823 -0.005 0.000 0.641 538 V HN 0.525 nan 8.190 nan 0.000 0.449 539 K N 0.849 121.252 120.400 0.006 0.000 2.211 539 K HA -0.254 4.066 4.320 -0.001 0.000 0.204 539 K C 2.154 178.764 176.600 0.017 0.000 1.047 539 K CA 1.827 58.126 56.287 0.021 0.000 0.935 539 K CB -0.278 32.234 32.500 0.019 0.000 0.728 539 K HN 0.249 nan 8.250 nan 0.000 0.452 540 R N 1.564 122.059 120.500 -0.008 0.000 2.075 540 R HA 0.009 4.349 4.340 -0.001 0.000 0.226 540 R C 2.017 178.265 176.300 -0.087 0.000 1.114 540 R CA 0.978 57.062 56.100 -0.028 0.000 0.972 540 R CB -0.673 29.609 30.300 -0.029 0.000 0.869 540 R HN 0.148 nan 8.270 nan 0.000 0.437 541 V N 0.467 120.321 119.914 -0.100 0.000 3.217 541 V HA -0.075 4.045 4.120 -0.001 0.000 0.264 541 V C 1.903 177.910 176.094 -0.144 0.000 1.135 541 V CA 1.778 63.975 62.300 -0.172 0.000 1.142 541 V CB -0.205 31.537 31.823 -0.135 0.000 0.754 541 V HN 0.565 nan 8.190 nan 0.000 0.484 542 S N -0.018 115.656 115.700 -0.044 0.000 2.357 542 S HA -0.121 4.349 4.470 -0.001 0.000 0.221 542 S C 1.875 176.564 174.600 0.149 0.000 1.031 542 S CA 1.712 59.931 58.200 0.033 0.000 0.982 542 S CB -0.381 62.901 63.200 0.135 0.000 0.853 542 S HN 0.615 nan 8.310 nan 0.000 0.458 543 I N 1.475 122.132 120.570 0.146 0.000 2.236 543 I HA -0.291 3.878 4.170 -0.001 0.000 0.249 543 I C 2.596 178.774 176.117 0.102 0.000 1.102 543 I CA 1.646 63.062 61.300 0.193 0.000 1.365 543 I CB -0.438 37.630 38.000 0.113 0.000 1.051 543 I HN 0.405 nan 8.210 nan 0.000 0.420 544 M N -0.334 119.101 119.600 -0.275 0.000 2.080 544 M HA -0.232 4.248 4.480 -0.001 0.000 0.260 544 M C 2.625 178.863 176.300 -0.103 0.000 1.068 544 M CA 1.941 56.823 55.300 -0.697 0.000 1.109 544 M CB -0.501 31.435 32.600 -1.108 0.000 1.342 544 M HN 0.213 nan 8.290 nan 0.000 0.405 545 S N -0.363 115.292 115.700 -0.076 0.000 2.353 545 S HA -0.188 4.281 4.470 -0.001 0.000 0.222 545 S C 1.783 176.386 174.600 0.006 0.000 1.035 545 S CA 1.498 59.688 58.200 -0.016 0.000 1.025 545 S CB -0.431 62.672 63.200 -0.160 0.000 0.902 545 S HN 0.445 nan 8.310 nan 0.000 0.440 546 Y N 1.453 121.772 120.300 0.032 0.000 2.207 546 Y HA -0.136 4.414 4.550 -0.001 0.000 0.287 546 Y C 2.684 178.565 175.900 -0.031 0.000 1.156 546 Y CA 1.087 59.181 58.100 -0.010 0.000 1.182 546 Y CB -0.538 37.918 38.460 -0.006 0.000 0.979 546 Y HN 0.393 nan 8.280 nan 0.000 0.521 547 A N -0.509 122.512 122.820 0.335 0.000 1.929 547 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 547 A C 2.102 179.930 177.584 0.406 0.000 1.176 547 A CA 1.346 53.660 52.037 0.462 0.000 0.628 547 A CB -0.902 18.610 19.000 0.854 0.000 0.816 547 A HN 0.413 nan 8.150 nan 0.000 0.444 548 L N -0.113 121.357 121.223 0.411 0.000 1.994 548 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 548 L C 2.520 179.484 176.870 0.157 0.000 1.071 548 L CA 2.692 57.719 54.840 0.313 0.000 0.745 548 L CB -0.850 41.374 42.059 0.275 0.000 0.892 548 L HN 0.586 nan 8.230 nan 0.000 0.431 549 Q N -0.849 118.998 119.800 0.078 0.000 2.135 549 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 549 Q C 2.101 178.051 176.000 -0.084 0.000 0.981 549 Q CA 1.889 57.687 55.803 -0.008 0.000 0.856 549 Q CB -0.226 28.474 28.738 -0.062 0.000 0.902 549 Q HN 0.668 nan 8.270 nan 0.000 0.425 550 A N 0.536 123.199 122.820 -0.261 0.000 1.908 550 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 550 A C 1.950 179.295 177.584 -0.399 0.000 1.181 550 A CA 1.734 53.264 52.037 -0.845 0.000 0.627 550 A CB -0.617 17.066 19.000 -2.194 0.000 0.818 550 A HN 0.392 nan 8.150 nan 0.000 0.445 551 E N -0.500 119.804 120.200 0.174 0.000 2.047 551 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 551 E C 2.074 178.875 176.600 0.336 0.000 0.987 551 E CA 1.164 57.849 56.400 0.476 0.000 0.799 551 E CB -0.353 29.596 29.700 0.416 0.000 0.752 551 E HN 0.436 nan 8.360 nan 0.000 0.449 552 M N 0.297 120.002 119.600 0.175 0.000 2.065 552 M HA -0.155 4.325 4.480 -0.001 0.000 0.259 552 M C 2.070 178.431 176.300 0.101 0.000 1.069 552 M CA 1.463 56.791 55.300 0.047 0.000 1.110 552 M CB -1.536 31.034 32.600 -0.050 0.000 1.328 552 M HN 0.102 nan 8.290 nan 0.000 0.405 553 N N -0.642 118.142 118.700 0.141 0.000 2.258 553 N HA -0.225 4.514 4.740 -0.001 0.000 0.187 553 N C 1.626 177.287 175.510 0.252 0.000 1.012 553 N CA 1.334 54.498 53.050 0.190 0.000 0.870 553 N CB -0.120 38.430 38.487 0.104 0.000 0.977 553 N HN 0.440 nan 8.380 nan 0.000 0.434 554 H N -1.507 117.688 119.070 0.207 0.000 2.448 554 H HA 0.044 4.600 4.556 -0.001 0.000 0.292 554 H C 1.657 177.114 175.328 0.214 0.000 1.035 554 H CA 0.987 57.190 56.048 0.258 0.000 1.349 554 H CB -0.263 29.668 29.762 0.282 0.000 1.425 554 H HN 0.227 nan 8.280 nan 0.000 0.539 555 F N 0.814 120.795 119.950 0.051 0.000 2.014 555 F HA -0.198 4.329 4.527 -0.001 0.000 0.295 555 F C 2.381 178.199 175.800 0.031 0.000 1.145 555 F CA 1.981 59.970 58.000 -0.017 0.000 1.178 555 F CB -0.699 38.269 39.000 -0.054 0.000 0.972 555 F HN 0.242 nan 8.300 nan 0.000 0.476 556 H N -0.524 118.636 119.070 0.150 0.000 2.357 556 H HA -0.187 4.368 4.556 -0.001 0.000 0.296 556 H C 2.628 177.938 175.328 -0.029 0.000 1.108 556 H CA 1.597 57.641 56.048 -0.007 0.000 1.273 556 H CB -1.143 28.620 29.762 0.002 0.000 1.367 556 H HN 0.356 nan 8.280 nan 0.000 0.498 557 S N 0.443 116.221 115.700 0.130 0.000 2.359 557 S HA -0.179 4.291 4.470 -0.001 0.000 0.222 557 S C 1.999 176.605 174.600 0.011 0.000 1.038 557 S CA 1.581 59.816 58.200 0.058 0.000 1.051 557 S CB -0.083 63.120 63.200 0.004 0.000 0.944 557 S HN 0.485 nan 8.310 nan 0.000 0.433 558 N N 0.774 119.420 118.700 -0.089 0.000 2.270 558 N HA -0.081 4.659 4.740 -0.001 0.000 0.181 558 N C 2.025 177.579 175.510 0.073 0.000 1.016 558 N CA 0.836 53.854 53.050 -0.055 0.000 0.870 558 N CB -0.379 37.993 38.487 -0.192 0.000 0.979 558 N HN 0.528 nan 8.380 nan 0.000 0.431 559 R N 1.585 122.074 120.500 -0.018 0.000 2.080 559 R HA -0.050 4.290 4.340 -0.001 0.000 0.236 559 R C 2.200 178.551 176.300 0.085 0.000 1.137 559 R CA 1.163 57.245 56.100 -0.030 0.000 0.943 559 R CB -0.352 29.838 30.300 -0.183 0.000 0.846 559 R HN 0.094 nan 8.270 nan 0.000 0.431 560 I N 0.076 120.700 120.570 0.091 0.000 2.335 560 I HA -0.305 3.864 4.170 -0.001 0.000 0.251 560 I C 2.219 178.395 176.117 0.099 0.000 1.129 560 I CA 1.446 62.803 61.300 0.094 0.000 1.402 560 I CB -0.343 37.702 38.000 0.075 0.000 1.069 560 I HN 0.339 nan 8.210 nan 0.000 0.424 561 Y N 1.549 121.854 120.300 0.008 0.000 2.206 561 Y HA -0.228 4.321 4.550 -0.001 0.000 0.292 561 Y C 2.307 178.201 175.900 -0.011 0.000 1.123 561 Y CA 1.521 59.620 58.100 -0.002 0.000 1.142 561 Y CB -0.097 38.354 38.460 -0.014 0.000 1.006 561 Y HN 0.126 nan 8.280 nan 0.000 0.518 562 D N -0.328 120.226 120.400 0.257 0.000 2.092 562 D HA -0.251 4.388 4.640 -0.001 0.000 0.193 562 D C 1.968 178.169 176.300 -0.165 0.000 0.994 562 D CA 2.040 56.089 54.000 0.082 0.000 0.828 562 D CB -0.678 40.157 40.800 0.058 0.000 0.963 562 D HN 0.452 nan 8.370 nan 0.000 0.450 563 Y N 0.719 120.981 120.300 -0.063 0.000 2.293 563 Y HA -0.156 4.394 4.550 -0.001 0.000 0.291 563 Y C 2.195 178.050 175.900 -0.074 0.000 1.137 563 Y CA 0.985 59.033 58.100 -0.087 0.000 1.202 563 Y CB -0.221 38.163 38.460 -0.127 0.000 0.990 563 Y HN -0.049 nan 8.280 nan 0.000 0.537 564 N N -0.431 118.278 118.700 0.016 0.000 2.453 564 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 564 N C 1.328 176.765 175.510 -0.121 0.000 1.041 564 N CA 1.468 54.484 53.050 -0.057 0.000 0.900 564 N CB -0.026 38.394 38.487 -0.112 0.000 0.961 564 N HN 0.146 nan 8.380 nan 0.000 0.443 565 S N -1.272 114.328 115.700 -0.167 0.000 2.460 565 S HA 0.041 4.511 4.470 -0.001 0.000 0.226 565 S C 1.894 176.456 174.600 -0.063 0.000 1.057 565 S CA 0.324 58.427 58.200 -0.163 0.000 0.948 565 S CB -0.324 62.748 63.200 -0.214 0.000 0.822 565 S HN 0.202 nan 8.310 nan 0.000 0.512 566 V N 2.957 122.851 119.914 -0.034 0.000 2.323 566 V HA -0.054 4.066 4.120 -0.001 0.000 0.244 566 V C 1.885 178.036 176.094 0.094 0.000 1.041 566 V CA 1.420 63.736 62.300 0.027 0.000 1.025 566 V CB -0.540 31.292 31.823 0.014 0.000 0.656 566 V HN 0.481 nan 8.190 nan 0.000 0.451 567 I N -0.203 120.426 120.570 0.098 0.000 2.163 567 I HA -0.219 3.951 4.170 -0.001 0.000 0.243 567 I C 2.812 179.004 176.117 0.125 0.000 1.085 567 I CA 1.845 63.234 61.300 0.148 0.000 1.347 567 I CB -0.675 37.399 38.000 0.123 0.000 1.044 567 I HN 0.248 nan 8.210 nan 0.000 0.408 568 R N 0.896 121.427 120.500 0.051 0.000 2.139 568 R HA -0.218 4.122 4.340 -0.001 0.000 0.243 568 R C 2.250 178.564 176.300 0.022 0.000 1.145 568 R CA 1.592 57.703 56.100 0.018 0.000 0.976 568 R CB -0.455 29.828 30.300 -0.029 0.000 0.866 568 R HN 0.311 nan 8.270 nan 0.000 0.449 569 L N -0.329 120.915 121.223 0.035 0.000 2.095 569 L HA -0.114 4.225 4.340 -0.001 0.000 0.204 569 L C 2.143 179.066 176.870 0.089 0.000 1.080 569 L CA 1.548 56.402 54.840 0.023 0.000 0.759 569 L CB -0.856 41.186 42.059 -0.028 0.000 0.914 569 L HN 0.090 nan 8.230 nan 0.000 0.439 570 Y N 0.141 120.463 120.300 0.038 0.000 2.128 570 Y HA -0.263 4.286 4.550 -0.001 0.000 0.284 570 Y C 2.147 178.065 175.900 0.030 0.000 1.154 570 Y CA 2.173 60.305 58.100 0.054 0.000 1.149 570 Y CB -0.500 37.998 38.460 0.064 0.000 0.976 570 Y HN 0.197 nan 8.280 nan 0.000 0.505 571 L N 0.009 121.205 121.223 -0.044 0.000 1.970 571 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 571 L C 2.468 179.270 176.870 -0.112 0.000 1.071 571 L CA 2.038 56.808 54.840 -0.117 0.000 0.751 571 L CB -0.819 41.243 42.059 0.004 0.000 0.889 571 L HN 0.224 nan 8.230 nan 0.000 0.432 572 E N -0.409 119.760 120.200 -0.053 0.000 2.108 572 E HA -0.300 4.049 4.350 -0.001 0.000 0.203 572 E C 2.323 178.887 176.600 -0.060 0.000 1.022 572 E CA 1.438 57.812 56.400 -0.042 0.000 0.823 572 E CB -0.120 29.563 29.700 -0.028 0.000 0.744 572 E HN 0.445 nan 8.360 nan 0.000 0.456 573 Q N 0.127 119.878 119.800 -0.082 0.000 2.079 573 Q HA -0.143 4.197 4.340 -0.001 0.000 0.200 573 Q C 2.207 178.119 176.000 -0.147 0.000 0.974 573 Q CA 1.036 56.785 55.803 -0.089 0.000 0.840 573 Q CB -0.121 28.581 28.738 -0.060 0.000 0.898 573 Q HN 0.339 nan 8.270 nan 0.000 0.430 574 Q N 0.022 119.665 119.800 -0.263 0.000 2.002 574 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 574 Q C 2.359 178.275 176.000 -0.140 0.000 0.988 574 Q CA 1.228 56.855 55.803 -0.295 0.000 0.843 574 Q CB -0.762 27.747 28.738 -0.382 0.000 0.908 574 Q HN 0.211 nan 8.270 nan 0.000 0.420 575 V N 1.681 121.562 119.914 -0.055 0.000 2.222 575 V HA -0.363 3.757 4.120 -0.001 0.000 0.252 575 V C 2.464 178.567 176.094 0.015 0.000 1.060 575 V CA 2.470 64.784 62.300 0.023 0.000 1.027 575 V CB -0.876 30.953 31.823 0.010 0.000 0.644 575 V HN 0.472 nan 8.190 nan 0.000 0.448 576 Q N -1.462 118.336 119.800 -0.003 0.000 2.197 576 Q HA -0.261 4.078 4.340 -0.001 0.000 0.207 576 Q C 2.080 178.095 176.000 0.025 0.000 0.984 576 Q CA 2.158 57.966 55.803 0.007 0.000 0.869 576 Q CB -0.337 28.403 28.738 0.004 0.000 0.906 576 Q HN 0.701 nan 8.270 nan 0.000 0.426 577 F N 0.210 120.041 119.950 -0.197 0.000 2.051 577 F HA -0.255 4.271 4.527 -0.001 0.000 0.296 577 F C 1.747 177.432 175.800 -0.192 0.000 1.122 577 F CA 1.565 59.405 58.000 -0.268 0.000 1.201 577 F CB -0.842 37.874 39.000 -0.473 0.000 0.978 577 F HN 0.049 nan 8.300 nan 0.000 0.472 578 Y N 0.017 120.164 120.300 -0.256 0.000 2.224 578 Y HA -0.252 4.298 4.550 -0.001 0.000 0.289 578 Y C 2.564 178.321 175.900 -0.238 0.000 1.146 578 Y CA 1.046 58.933 58.100 -0.354 0.000 1.182 578 Y CB -0.481 37.879 38.460 -0.168 0.000 0.983 578 Y HN 0.148 nan 8.280 nan 0.000 0.524 579 E N 0.123 120.330 120.200 0.013 0.000 2.085 579 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 579 E C 2.077 178.643 176.600 -0.057 0.000 0.994 579 E CA 2.104 58.495 56.400 -0.015 0.000 0.801 579 E CB -0.287 29.411 29.700 -0.002 0.000 0.743 579 E HN 0.274 nan 8.360 nan 0.000 0.453 580 T N 0.478 114.983 114.554 -0.081 0.000 2.737 580 T HA -0.082 4.267 4.350 -0.001 0.000 0.265 580 T C 1.923 176.540 174.700 -0.138 0.000 1.038 580 T CA 1.339 63.387 62.100 -0.087 0.000 1.144 580 T CB -0.261 68.575 68.868 -0.052 0.000 0.866 580 T HN 0.141 nan 8.240 nan 0.000 0.434 581 I N 1.441 121.868 120.570 -0.237 0.000 2.163 581 I HA -0.237 3.933 4.170 -0.001 0.000 0.243 581 I C 2.984 178.988 176.117 -0.189 0.000 1.085 581 I CA 1.248 62.386 61.300 -0.270 0.000 1.347 581 I CB -0.610 37.153 38.000 -0.395 0.000 1.044 581 I HN 0.208 nan 8.210 nan 0.000 0.408 582 A N 0.569 123.304 122.820 -0.142 0.000 1.892 582 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 582 A C 2.202 179.736 177.584 -0.083 0.000 1.188 582 A CA 2.366 54.344 52.037 -0.098 0.000 0.631 582 A CB -0.708 18.251 19.000 -0.068 0.000 0.822 582 A HN 0.447 nan 8.150 nan 0.000 0.447 583 E N 0.207 120.362 120.200 -0.075 0.000 2.153 583 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 583 E C 1.923 178.484 176.600 -0.066 0.000 0.988 583 E CA 1.778 58.144 56.400 -0.057 0.000 0.811 583 E CB -0.206 29.466 29.700 -0.047 0.000 0.746 583 E HN 0.648 nan 8.360 nan 0.000 0.466 584 K N -0.255 120.087 120.400 -0.096 0.000 2.057 584 K HA -0.073 4.247 4.320 -0.001 0.000 0.206 584 K C 2.254 178.788 176.600 -0.111 0.000 1.050 584 K CA 1.184 57.407 56.287 -0.107 0.000 0.935 584 K CB -0.164 32.248 32.500 -0.146 0.000 0.715 584 K HN 0.204 nan 8.250 nan 0.000 0.439 585 L N 0.640 121.784 121.223 -0.133 0.000 1.988 585 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 585 L C 2.692 179.543 176.870 -0.031 0.000 1.071 585 L CA 1.141 55.916 54.840 -0.108 0.000 0.744 585 L CB -0.453 41.538 42.059 -0.114 0.000 0.893 585 L HN 0.168 nan 8.230 nan 0.000 0.433 586 R N -0.058 120.423 120.500 -0.030 0.000 2.244 586 R HA -0.286 4.054 4.340 -0.001 0.000 0.252 586 R C 2.149 178.457 176.300 0.013 0.000 1.177 586 R CA 1.822 57.919 56.100 -0.004 0.000 1.004 586 R CB -0.061 30.230 30.300 -0.015 0.000 0.873 586 R HN 0.368 nan 8.270 nan 0.000 0.469 587 Q N -0.570 119.231 119.800 0.002 0.000 2.061 587 Q HA 0.076 4.415 4.340 -0.001 0.000 0.195 587 Q C 2.008 178.031 176.000 0.039 0.000 0.967 587 Q CA 1.652 57.461 55.803 0.010 0.000 0.829 587 Q CB -0.034 28.698 28.738 -0.011 0.000 0.900 587 Q HN 0.452 nan 8.270 nan 0.000 0.450 588 A N 0.204 123.057 122.820 0.055 0.000 2.019 588 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 588 A C 1.901 179.645 177.584 0.265 0.000 1.164 588 A CA 1.117 53.227 52.037 0.123 0.000 0.644 588 A CB -0.643 18.444 19.000 0.145 0.000 0.805 588 A HN 0.429 nan 8.150 nan 0.000 0.449 589 L N 0.272 121.623 121.223 0.214 0.000 1.976 589 L HA -0.055 4.284 4.340 -0.001 0.000 0.209 589 L C 1.865 178.897 176.870 0.269 0.000 1.071 589 L CA 2.510 57.506 54.840 0.260 0.000 0.746 589 L CB -0.893 41.232 42.059 0.109 0.000 0.890 589 L HN 0.219 nan 8.230 nan 0.000 0.432 590 S N -0.298 115.483 115.700 0.135 0.000 3.077 590 S HA -0.055 4.414 4.470 -0.001 0.000 0.244 590 S C 1.480 176.114 174.600 0.056 0.000 1.013 590 S CA 0.527 58.779 58.200 0.087 0.000 1.121 590 S CB -0.684 62.543 63.200 0.045 0.000 0.847 590 S HN 0.397 nan 8.310 nan 0.000 0.514 591 R N -0.084 120.452 120.500 0.059 0.000 2.469 591 R HA 0.320 4.660 4.340 -0.001 0.000 0.250 591 R C -0.827 175.344 176.300 -0.216 0.000 0.909 591 R CA 0.083 56.114 56.100 -0.115 0.000 1.050 591 R CB 0.309 30.469 30.300 -0.234 0.000 1.256 591 R HN 0.218 nan 8.270 nan 0.000 0.550 592 F N 3.465 123.431 119.950 0.027 0.000 2.385 592 F HA 0.445 4.971 4.527 -0.001 0.000 0.360 592 F C -1.611 174.203 175.800 0.024 0.000 1.122 592 F CA -2.663 55.356 58.000 0.031 0.000 1.090 592 F CB 0.955 39.977 39.000 0.036 0.000 1.150 592 F HN -0.038 nan 8.300 nan 0.000 0.472 593 P HA 0.006 nan 4.420 nan 0.000 0.268 593 P C -0.221 177.144 177.300 0.109 0.000 1.205 593 P CA -0.191 62.971 63.100 0.103 0.000 0.771 593 P CB 1.122 32.862 31.700 0.068 0.000 0.858 594 V N 5.624 125.583 119.914 0.076 0.000 2.479 594 V HA -0.106 4.014 4.120 -0.001 0.000 0.284 594 V C 0.914 177.037 176.094 0.048 0.000 0.981 594 V CA 1.151 63.484 62.300 0.055 0.000 1.139 594 V CB -1.425 30.421 31.823 0.038 0.000 0.947 594 V HN 0.659 nan 8.190 nan 0.000 0.468 595 M N 0.000 119.629 119.600 0.048 0.000 2.572 595 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 595 M CA 0.000 55.319 55.300 0.033 0.000 0.988 595 M CB 0.000 32.614 32.600 0.023 0.000 1.302 595 M HN 0.000 nan 8.290 nan 0.000 0.411